4-(3-chloroprop-1-enyl)-2-nitroaniline

C9H9ClN2O2 — CID 169477663

IUPAC4-(3-chloroprop-1-enyl)-2-nitroaniline
SMILESNc1ccc(C=CCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O2/c10-5-1-2-7-3-4-8(11)9(6-7)12(13)14/h1-4,6H,5,11H2
InChIKeyDSLNSHDGADRVDT-UHFFFAOYSA-N
MW212.64 g/mol
LogP2.43
Rot. Bonds3

About 4-(3-chloroprop-1-enyl)-2-nitroaniline

4-(3-chloroprop-1-enyl)-2-nitroaniline (PubChem CID 169477663) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 4-(3-chloroprop-1-enyl)-2-nitroaniline.

Molecular Properties

Compound Name4-(3-chloroprop-1-enyl)-2-nitroaniline
PubChem CID169477663
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name4-(3-chloroprop-1-enyl)-2-nitroaniline
SMILESNc1ccc(C=CCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O2/c10-5-1-2-7-3-4-8(11)9(6-7)12(13)14/h1-4,6H,5,11H2
InChIKeyDSLNSHDGADRVDT-UHFFFAOYSA-N
XLogP2.43
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

3-(4-amino-3-nitrophenyl)prop-2-ene-1-thiol
CID 169455520
5-(3-chloroprop-1-enyl)-2-nitrophenol
CID 169477764
5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde
CID 169477966
4-[(E)-[(E)-(4-amino-3-nitrophenyl)methylidenehydrazinylidene]methyl]-2-nitroaniline
CID 139175508
3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol
CID 169455519
4-(3-chloroprop-1-enyl)-2-ethylaniline
CID 169477351
4-(chloromethylsulfonyl)-2-nitroaniline
CID 13193530
4-(4-chlorobut-1-enyl)-2-nitrophenol
CID 170499602
benzyl N-[3-(4-amino-3-nitrophenyl)prop-2-enyl]carbamate
CID 169471978
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
4-chloro-2-nitroaniline
CID 6979
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-1-enyl)-2-nitroaniline?
The IUPAC name of 4-(3-chloroprop-1-enyl)-2-nitroaniline (CID 169477663) is 4-(3-chloroprop-1-enyl)-2-nitroaniline.
What is the SMILES notation for 4-(3-chloroprop-1-enyl)-2-nitroaniline?
The canonical SMILES for 4-(3-chloroprop-1-enyl)-2-nitroaniline is Nc1ccc(C=CCCl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-chloroprop-1-enyl)-2-nitroaniline?
The InChIKey is DSLNSHDGADRVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c10-5-1-2-7-3-4-8(11)9(6-7)12(13)14/h1-4,6H,5,11H2.
What are the key properties of 4-(3-chloroprop-1-enyl)-2-nitroaniline?
4-(3-chloroprop-1-enyl)-2-nitroaniline has a molecular weight of 212.64 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-enyl)-2-nitroaniline is sourced from PubChem (CID 169477663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).