N-(3-chloropropyl)-4-nitroaniline

C9H11ClN2O2 — CID 91619861

IUPACN-(3-chloropropyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCCCl)cc1
InChIInChI=1S/C9H11ClN2O2/c10-6-1-7-11-8-2-4-9(5-3-8)12(13)14/h2-5,11H,1,6-7H2
InChIKeyFYQREKCZFQKYSW-UHFFFAOYSA-N
MW214.65 g/mol
LogP2.64
Rot. Bonds5

About N-(3-chloropropyl)-4-nitroaniline

N-(3-chloropropyl)-4-nitroaniline (PubChem CID 91619861) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is N-(3-chloropropyl)-4-nitroaniline.

Molecular Properties

Compound NameN-(3-chloropropyl)-4-nitroaniline
PubChem CID91619861
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC NameN-(3-chloropropyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCCCl)cc1
InChIInChI=1S/C9H11ClN2O2/c10-6-1-7-11-8-2-4-9(5-3-8)12(13)14/h2-5,11H,1,6-7H2
InChIKeyFYQREKCZFQKYSW-UHFFFAOYSA-N
XLogP2.64
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-chloropropyl)-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040829
5-(4-nitroanilino)pentanoic acid
CID 28972234
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
4-nitro-N-(3-trimethoxysilylpropyl)aniline
CID 71345745
6-(4-nitroanilino)hexanoic acid
CID 15992782
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
4-chloro-N-(4-nitrophenyl)butanamide
CID 4586248
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 51056058

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-4-nitroaniline?
The IUPAC name of N-(3-chloropropyl)-4-nitroaniline (CID 91619861) is N-(3-chloropropyl)-4-nitroaniline.
What is the SMILES notation for N-(3-chloropropyl)-4-nitroaniline?
The canonical SMILES for N-(3-chloropropyl)-4-nitroaniline is O=[N+]([O-])c1ccc(NCCCCl)cc1.
What is the InChIKey of N-(3-chloropropyl)-4-nitroaniline?
The InChIKey is FYQREKCZFQKYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c10-6-1-7-11-8-2-4-9(5-3-8)12(13)14/h2-5,11H,1,6-7H2.
What are the key properties of N-(3-chloropropyl)-4-nitroaniline?
N-(3-chloropropyl)-4-nitroaniline has a molecular weight of 214.65 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-4-nitroaniline is sourced from PubChem (CID 91619861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).