N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline

C16H18N4O4 — CID 129449658

IUPACN-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline
SMILESCC1(C)[C@H]2CC=C(C=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]1C2
InChIInChI=1S/C16H18N4O4/c1-16(2)11-4-3-10(13(16)7-11)9-17-18-14-6-5-12(19(21)22)8-15(14)20(23)24/h3,5-6,8-9,11,13,18H,4,7H2,1-2H3/t11-,13+/m0/s1
InChIKeyOPBYQHHZJNCLID-WCQYABFASA-N
MW330.34 g/mol
LogP3.89
Rot. Bonds5

About N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline

N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline (PubChem CID 129449658) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline
PubChem CID129449658
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC NameN-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline
SMILESCC1(C)[C@H]2CC=C(C=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]1C2
InChIInChI=1S/C16H18N4O4/c1-16(2)11-4-3-10(13(16)7-11)9-17-18-14-6-5-12(19(21)22)8-15(14)20(23)24/h3,5-6,8-9,11,13,18H,4,7H2,1-2H3/t11-,13+/m0/s1
InChIKeyOPBYQHHZJNCLID-WCQYABFASA-N
XLogP3.89
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline
CID 129434299
N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline
CID 11912626
2-[[4-[(2Z)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 26057808
N-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline
CID 10936023
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide
CID 75364517
2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline
CID 7655025
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
N-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline
CID 177384712
N-[(E)-(1-methylcyclohexyl)methylideneamino]-2,4-dinitroaniline
CID 10518720

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline (CID 129449658) is N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline is CC1(C)[C@H]2CC=C(C=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]1C2.
What is the InChIKey of N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is OPBYQHHZJNCLID-WCQYABFASA-N. The full InChI is InChI=1S/C16H18N4O4/c1-16(2)11-4-3-10(13(16)7-11)9-17-18-14-6-5-12(19(21)22)8-15(14)20(23)24/h3,5-6,8-9,11,13,18H,4,7H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline?
N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 330.34 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 129449658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).