N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline

C17H22N4O4 — CID 177384712

IUPACN-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline
SMILESCC(C)C1=CC[C@H](/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](C)C1
InChIInChI=1S/C17H22N4O4/c1-11(2)13-4-5-14(12(3)8-13)10-18-19-16-7-6-15(20(22)23)9-17(16)21(24)25/h4,6-7,9-12,14,19H,5,8H2,1-3H3/b18-10+/t12-,14+/m0/s1
InChIKeyMTODUISVEQARFQ-RPEFPMCLSA-N
MW346.39 g/mol
LogP4.53
Rot. Bonds6

About N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline

N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline (PubChem CID 177384712) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline
PubChem CID177384712
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline
SMILESCC(C)C1=CC[C@H](/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](C)C1
InChIInChI=1S/C17H22N4O4/c1-11(2)13-4-5-14(12(3)8-13)10-18-19-16-7-6-15(20(22)23)9-17(16)21(24)25/h4,6-7,9-12,14,19H,5,8H2,1-3H3/b18-10+/t12-,14+/m0/s1
InChIKeyMTODUISVEQARFQ-RPEFPMCLSA-N
XLogP4.53
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.53
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-[(E)-cyclopropylmethylideneamino]-2,4-dinitroaniline
CID 14950104
N-[[2-[1-[(2,4-dinitrophenyl)hydrazinylidene]propan-2-yl]-5-methylcyclopentyl]methylideneamino]-2,4-dinitroaniline
CID 132993789
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]cyclohexane-1-carboxylic acid
CID 54612165
N-[(Z)-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2,4-dinitroaniline
CID 7302065
2,4-dinitro-N-[(2-phenyloxolan-3-yl)methylideneamino]aniline
CID 3604194
N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline
CID 129449658
N-[(E)-[(2S)-2-methylsulfanylpropylidene]amino]-2,4-dinitroaniline
CID 92529730
2,4-dinitro-N-[(Z)-[(3R)-3,5,5-trimethylcyclopenten-1-yl]methylideneamino]aniline
CID 7655025
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
N-[(E)-(1-methylcyclohexyl)methylideneamino]-2,4-dinitroaniline
CID 10518720

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline (CID 177384712) is N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline is CC(C)C1=CC[C@H](/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](C)C1.
What is the InChIKey of N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is MTODUISVEQARFQ-RPEFPMCLSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-11(2)13-4-5-14(12(3)8-13)10-18-19-16-7-6-15(20(22)23)9-17(16)21(24)25/h4,6-7,9-12,14,19H,5,8H2,1-3H3/b18-10+/t12-,14+/m0/s1.
What are the key properties of N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline?
N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 346.39 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1S,6S)-6-methyl-4-propan-2-ylcyclohex-3-en-1-yl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 177384712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).