4-bromo-3-nitro-N-prop-2-ynylaniline

C9H7BrN2O2 — CID 79767607

IUPAC4-bromo-3-nitro-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7BrN2O2/c1-2-5-11-7-3-4-8(10)9(6-7)12(13)14/h1,3-4,6,11H,5H2
InChIKeyIEHPMOJLQJAPIG-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.40
Rot. Bonds3

About 4-bromo-3-nitro-N-prop-2-ynylaniline

4-bromo-3-nitro-N-prop-2-ynylaniline (PubChem CID 79767607) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-prop-2-ynylaniline.

Molecular Properties

Compound Name4-bromo-3-nitro-N-prop-2-ynylaniline
PubChem CID79767607
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name4-bromo-3-nitro-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7BrN2O2/c1-2-5-11-7-3-4-8(10)9(6-7)12(13)14/h1,3-4,6,11H,5H2
InChIKeyIEHPMOJLQJAPIG-UHFFFAOYSA-N
XLogP2.40
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-3-nitro-N-prop-2-ynylaniline 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

3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81410959
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
4-bromo-N-(furan-3-ylmethyl)-3-nitroaniline
CID 79768212
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
CID 79768135
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-nitroaniline
CID 79767299
4-bromo-N-[(3-chlorophenyl)methyl]-3-nitroaniline
CID 79768308
4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline
CID 79767441

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-prop-2-ynylaniline?
The IUPAC name of 4-bromo-3-nitro-N-prop-2-ynylaniline (CID 79767607) is 4-bromo-3-nitro-N-prop-2-ynylaniline.
What is the SMILES notation for 4-bromo-3-nitro-N-prop-2-ynylaniline?
The canonical SMILES for 4-bromo-3-nitro-N-prop-2-ynylaniline is C#CCNc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-3-nitro-N-prop-2-ynylaniline?
The InChIKey is IEHPMOJLQJAPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-2-5-11-7-3-4-8(10)9(6-7)12(13)14/h1,3-4,6,11H,5H2.
What are the key properties of 4-bromo-3-nitro-N-prop-2-ynylaniline?
4-bromo-3-nitro-N-prop-2-ynylaniline has a molecular weight of 255.07 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-prop-2-ynylaniline is sourced from PubChem (CID 79767607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).