N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline

C16H19N3O2 — CID 129434299

IUPACN-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline
SMILESCC1(C)[C@H]2CC=C(C=NNc3cccc([N+](=O)[O-])c3)[C@H]1C2
InChIInChI=1S/C16H19N3O2/c1-16(2)12-7-6-11(15(16)8-12)10-17-18-13-4-3-5-14(9-13)19(20)21/h3-6,9-10,12,15,18H,7-8H2,1-2H3/t12-,15+/m0/s1
InChIKeyGROGQRDYSRFVQF-SWLSCSKDSA-N
MW285.35 g/mol
LogP3.98
Rot. Bonds4

About N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline

N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline (PubChem CID 129434299) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline
PubChem CID129434299
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC NameN-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline
SMILESCC1(C)[C@H]2CC=C(C=NNc3cccc([N+](=O)[O-])c3)[C@H]1C2
InChIInChI=1S/C16H19N3O2/c1-16(2)12-7-6-11(15(16)8-12)10-17-18-13-4-3-5-14(9-13)19(20)21/h3-6,9-10,12,15,18H,7-8H2,1-2H3/t12-,15+/m0/s1
InChIKeyGROGQRDYSRFVQF-SWLSCSKDSA-N
XLogP3.98
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.98
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-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline
CID 11912626
N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline
CID 129449658
N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide
CID 75364517
N-[(E)-ethylideneamino]-3-nitroaniline
CID 13200787
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 4124626
3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide
CID 129434613
N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 166435198
N-[(2-methylphenyl)methylideneamino]-3-nitroaniline
CID 4617596
3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
CID 3634542
N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline
CID 110842335
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline?
The IUPAC name of N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline (CID 129434299) is N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline?
The canonical SMILES for N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline is CC1(C)[C@H]2CC=C(C=NNc3cccc([N+](=O)[O-])c3)[C@H]1C2.
What is the InChIKey of N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline?
The InChIKey is GROGQRDYSRFVQF-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-16(2)12-7-6-11(15(16)8-12)10-17-18-13-4-3-5-14(9-13)19(20)21/h3-6,9-10,12,15,18H,7-8H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline?
N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline has a molecular weight of 285.35 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-3-nitroaniline is sourced from PubChem (CID 129434299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).