N-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline

C16H19N3O4 — CID 10936023

IUPACN-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline
SMILESCC1(C)[C@@H]2CC=C(CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]1C2
InChIInChI=1S/C16H19N3O4/c1-16(2)11-4-3-10(13(16)7-11)9-17-14-6-5-12(18(20)21)8-15(14)19(22)23/h3,5-6,8,11,13,17H,4,7,9H2,1-2H3/t11-,13-/m1/s1
InChIKeyDCNUCWLMUCASKL-DGCLKSJQSA-N
MW317.35 g/mol
LogP3.91
Rot. Bonds5

About N-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline

N-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline (PubChem CID 10936023) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline
PubChem CID10936023
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC NameN-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline
SMILESCC1(C)[C@@H]2CC=C(CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]1C2
InChIInChI=1S/C16H19N3O4/c1-16(2)11-4-3-10(13(16)7-11)9-17-14-6-5-12(18(20)21)8-15(14)19(22)23/h3,5-6,8,11,13,17H,4,7,9H2,1-2H3/t11-,13-/m1/s1
InChIKeyDCNUCWLMUCASKL-DGCLKSJQSA-N
XLogP3.91
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline
CID 129449658
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline
CID 133333447
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
2-(2,4-dinitroanilino)acetate
CID 4738135
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline
CID 42956517
2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
CID 54929661
N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,4-dinitroaniline
CID 133296622

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline?
The IUPAC name of N-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline (CID 10936023) is N-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline?
The canonical SMILES for N-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline is CC1(C)[C@@H]2CC=C(CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H]1C2.
What is the InChIKey of N-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline?
The InChIKey is DCNUCWLMUCASKL-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-16(2)11-4-3-10(13(16)7-11)9-17-14-6-5-12(18(20)21)8-15(14)19(22)23/h3,5-6,8,11,13,17H,4,7,9H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of N-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline?
N-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline has a molecular weight of 317.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,4-dinitroaniline is sourced from PubChem (CID 10936023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).