N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline

C17H15IN4O4 — CID 99844929

IUPACN-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2/[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@@H]4[C@@H](I)[C@@H]3[C@@H]6[C@@H]25)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15IN4O4/c18-16-12-6-4-7-10(12)15-14(16)11(6)13(7)17(15)20-19-8-2-1-5(21(23)24)3-9(8)22(25)26/h1-3,6-7,10-16,19H,4H2/b20-17+/t6-,7-,10-,11-,12-,13-,14+,15-,16+/m0/s1
InChIKeyONQRMRLNRDSIAF-JLMWICBISA-N
MW466.24 g/mol
LogP3.46
Rot. Bonds4

About N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline

N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline (PubChem CID 99844929) has the molecular formula C17H15IN4O4 and a molecular weight of 466.24 g/mol. Its IUPAC name is N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
PubChem CID99844929
Molecular FormulaC17H15IN4O4
Molecular Weight466.24 g/mol
Exact Mass466.01
IUPAC NameN-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2/[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@@H]4[C@@H](I)[C@@H]3[C@@H]6[C@@H]25)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15IN4O4/c18-16-12-6-4-7-10(12)15-14(16)11(6)13(7)17(15)20-19-8-2-1-5(21(23)24)3-9(8)22(25)26/h1-3,6-7,10-16,19H,4H2/b20-17+/t6-,7-,10-,11-,12-,13-,14+,15-,16+/m0/s1
InChIKeyONQRMRLNRDSIAF-JLMWICBISA-N
XLogP3.46
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.24
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline with MolForge

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Related Compounds

N-[(Z)-[(1R,2S,3R,5S,6R,7S,8R,9R,10R)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 98390185
N-[(E)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 98390186
N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 124772229
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
(3S,5S)-4-[(2,4-dinitrophenyl)hydrazinylidene]adamantan-1-ol
CID 7722150
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
CID 11898626
2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
CID 5378904
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline
CID 90481939
(1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124775948

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline (CID 99844929) is N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C2/[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@@H]4[C@@H](I)[C@@H]3[C@@H]6[C@@H]25)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline?
The InChIKey is ONQRMRLNRDSIAF-JLMWICBISA-N. The full InChI is InChI=1S/C17H15IN4O4/c18-16-12-6-4-7-10(12)15-14(16)11(6)13(7)17(15)20-19-8-2-1-5(21(23)24)3-9(8)22(25)26/h1-3,6-7,10-16,19H,4H2/b20-17+/t6-,7-,10-,11-,12-,13-,14+,15-,16+/m0/s1.
What are the key properties of N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline?
N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline has a molecular weight of 466.24 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 99844929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).