N-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline

C16H21N3O2 — CID 9077283

IUPACN-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(N/N=C2\CC[C@@H]3CCCC[C@H]3C2)c1
InChIInChI=1S/C16H21N3O2/c20-19(21)16-7-3-6-14(11-16)17-18-15-9-8-12-4-1-2-5-13(12)10-15/h3,6-7,11-13,17H,1-2,4-5,8-10H2/b18-15+/t12-,13-/m0/s1
InChIKeyPQHKLBCSEMQEPJ-PTTFWAKNSA-N
MW287.36 g/mol
LogP4.35
Rot. Bonds3

About N-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline

N-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline (PubChem CID 9077283) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline.

Molecular Properties

Compound NameN-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline
PubChem CID9077283
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(N/N=C2\CC[C@@H]3CCCC[C@H]3C2)c1
InChIInChI=1S/C16H21N3O2/c20-19(21)16-7-3-6-14(11-16)17-18-15-9-8-12-4-1-2-5-13(12)10-15/h3,6-7,11-13,17H,1-2,4-5,8-10H2/b18-15+/t12-,13-/m0/s1
InChIKeyPQHKLBCSEMQEPJ-PTTFWAKNSA-N
XLogP4.35
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.35
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-(cyclododecylideneamino)-3-nitroaniline
CID 4035355
N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline
CID 9077133
4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid
CID 9012915
N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]pyridin-2-amine
CID 9121718
N-[(E)-ethylideneamino]-3-nitroaniline
CID 13200787
N-(2-chloroethylideneamino)-3-nitroaniline
CID 110842338
N-(cyclohexylideneamino)-4-nitroaniline
CID 616169
2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
[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-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline?
The IUPAC name of N-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline (CID 9077283) is N-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline.
What is the SMILES notation for N-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline?
The canonical SMILES for N-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline is O=[N+]([O-])c1cccc(N/N=C2\CC[C@@H]3CCCC[C@H]3C2)c1.
What is the InChIKey of N-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline?
The InChIKey is PQHKLBCSEMQEPJ-PTTFWAKNSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-19(21)16-7-3-6-14(11-16)17-18-15-9-8-12-4-1-2-5-13(12)10-15/h3,6-7,11-13,17H,1-2,4-5,8-10H2/b18-15+/t12-,13-/m0/s1.
What are the key properties of N-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline?
N-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline has a molecular weight of 287.36 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline is sourced from PubChem (CID 9077283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).