N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline

C14H19N3O2 — CID 9077133

IUPACN-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline
SMILESC[C@@H]1CCC[C@H](C)/C1=N/Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O2/c1-10-5-3-6-11(2)14(10)16-15-12-7-4-8-13(9-12)17(18)19/h4,7-11,15H,3,5-6H2,1-2H3/b16-14-/t10-,11+/m0/s1
InChIKeyCYKFNMKWZTWJDK-FRROQNSTSA-N
MW261.32 g/mol
LogP3.82
Rot. Bonds3

About N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline

N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline (PubChem CID 9077133) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline.

Molecular Properties

Compound NameN-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline
PubChem CID9077133
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC NameN-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline
SMILESC[C@@H]1CCC[C@H](C)/C1=N/Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O2/c1-10-5-3-6-11(2)14(10)16-15-12-7-4-8-13(9-12)17(18)19/h4,7-11,15H,3,5-6H2,1-2H3/b16-14-/t10-,11+/m0/s1
InChIKeyCYKFNMKWZTWJDK-FRROQNSTSA-N
XLogP3.82
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide
CID 9015889
N-(cyclododecylideneamino)-3-nitroaniline
CID 4035355
N-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline
CID 9077283
N-[(E)-ethylideneamino]-3-nitroaniline
CID 13200787
N-(2-chloroethylideneamino)-3-nitroaniline
CID 110842338
N',3-dimethyl-N-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 111144184
N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline
CID 110842335
[2-(3-nitroanilino)cyclopentyl]methanol
CID 103703697
N-[1-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethenyl]-3-nitroaniline
CID 165364389
CID 58015538
CID 58015538
1-nitro-3-(sulfinatoamino)benzene
CID 57069908

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline?
The IUPAC name of N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline (CID 9077133) is N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline.
What is the SMILES notation for N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline?
The canonical SMILES for N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline is C[C@@H]1CCC[C@H](C)/C1=N/Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline?
The InChIKey is CYKFNMKWZTWJDK-FRROQNSTSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-5-3-6-11(2)14(10)16-15-12-7-4-8-13(9-12)17(18)19/h4,7-11,15H,3,5-6H2,1-2H3/b16-14-/t10-,11+/m0/s1.
What are the key properties of N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline?
N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline has a molecular weight of 261.32 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline is sourced from PubChem (CID 9077133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).