2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline

C24H27ClN4O2 — CID 3077052

IUPAC2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)c(Cl)c1
InChIInChI=1S/C24H27ClN4O2/c25-19-16-17(29(30)31)10-11-21(19)26-14-15-28-23-9-2-1-7-22(23)27-20-8-5-6-18(20)24(28)12-3-4-13-24/h1-2,7,9-11,16,18,26H,3-6,8,12-15H2
InChIKeyAZHGMAOBEQZZKG-UHFFFAOYSA-N
MW438.96 g/mol
LogP6.37
Rot. Bonds5

About 2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline

2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (PubChem CID 3077052) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
PubChem CID3077052
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)c(Cl)c1
InChIInChI=1S/C24H27ClN4O2/c25-19-16-17(29(30)31)10-11-21(19)26-14-15-28-23-9-2-1-7-22(23)27-20-8-5-6-18(20)24(28)12-3-4-13-24/h1-2,7,9-11,16,18,26H,3-6,8,12-15H2
InChIKeyAZHGMAOBEQZZKG-UHFFFAOYSA-N
XLogP6.37
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-(4-chlorophenyl)-
CID 3077047
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-(3-chlorophenyl)-
CID 3077048
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-(4-nitrophenyl)-
CID 3077050
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-(3-nitrophenyl)-
CID 3077051
2-chloro-N-(4-imino-5-phenylpentan-2-yl)-4-nitroaniline
CID 174376458
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylpropyl)ethane-1,2-diamine
CID 17158003
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-6-nitroaniline
CID 63536426
2-chloro-6-nitro-N-(3-phenylbutyl)aniline
CID 63540583
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-6-nitroaniline
CID 63683935
N-(2-bicyclo[2.2.1]heptanylmethyl)-3-chloro-2-nitroaniline
CID 104835936

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The IUPAC name of 2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (CID 3077052) is 2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.
What is the SMILES notation for 2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The canonical SMILES for 2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is O=[N+]([O-])c1ccc(NCCN2c3ccccc3N=C3CCCC3C23CCCC3)c(Cl)c1.
What is the InChIKey of 2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The InChIKey is AZHGMAOBEQZZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c25-19-16-17(29(30)31)10-11-21(19)26-14-15-28-23-9-2-1-7-22(23)27-20-8-5-6-18(20)24(28)12-3-4-13-24/h1-2,7,9-11,16,18,26H,3-6,8,12-15H2.
What are the key properties of 2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline has a molecular weight of 438.96 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is sourced from PubChem (CID 3077052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).