N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline

C16H18N4O4 — CID 21159418

IUPACN-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline
SMILESC=C(C)[C@@H]1CC=C(C)/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H18N4O4/c1-10(2)12-5-4-11(3)15(8-12)18-17-14-7-6-13(19(21)22)9-16(14)20(23)24/h4,6-7,9,12,17H,1,5,8H2,2-3H3/b18-15-/t12-/m1/s1
InChIKeyZACXARIVELKBSR-LOPKLFAVSA-N
MW330.34 g/mol
LogP4.20
Rot. Bonds5

About N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline

N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline (PubChem CID 21159418) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline
PubChem CID21159418
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC NameN-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline
SMILESC=C(C)[C@@H]1CC=C(C)/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H18N4O4/c1-10(2)12-5-4-11(3)15(8-12)18-17-14-7-6-13(19(21)22)9-16(14)20(23)24/h4,6-7,9,12,17H,1,5,8H2,2-3H3/b18-15-/t12-/m1/s1
InChIKeyZACXARIVELKBSR-LOPKLFAVSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]-2-nitroaniline
CID 3112322
2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
CID 5378283
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
CID 134125486
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline
CID 131887445
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[(E)-[2-(4-methoxycyclohexyl)cyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline
CID 54606097
4-methyl-N-[(Z)-[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]benzamide
CID 5410881
2,4-dinitro-N-[(Z)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)amino]aniline
CID 5378904

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline (CID 21159418) is N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline is C=C(C)[C@@H]1CC=C(C)/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline?
The InChIKey is ZACXARIVELKBSR-LOPKLFAVSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-10(2)12-5-4-11(3)15(8-12)18-17-14-7-6-13(19(21)22)9-16(14)20(23)24/h4,6-7,9,12,17H,1,5,8H2,2-3H3/b18-15-/t12-/m1/s1.
What are the key properties of N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline?
N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline has a molecular weight of 330.34 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 21159418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).