1-chloro-2-(3-nitropropyl)benzene

C9H10ClNO2 — CID 57029813

IUPAC1-chloro-2-(3-nitropropyl)benzene
SMILESO=[N+]([O-])CCCc1ccccc1Cl
InChIInChI=1S/C9H10ClNO2/c10-9-6-2-1-4-8(9)5-3-7-11(12)13/h1-2,4,6H,3,5,7H2
InChIKeyMYYGBFUSKPQHRD-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.55
Rot. Bonds4

About 1-chloro-2-(3-nitropropyl)benzene

1-chloro-2-(3-nitropropyl)benzene (PubChem CID 57029813) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 1-chloro-2-(3-nitropropyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(3-nitropropyl)benzene
PubChem CID57029813
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name1-chloro-2-(3-nitropropyl)benzene
SMILESO=[N+]([O-])CCCc1ccccc1Cl
InChIInChI=1S/C9H10ClNO2/c10-9-6-2-1-4-8(9)5-3-7-11(12)13/h1-2,4,6H,3,5,7H2
InChIKeyMYYGBFUSKPQHRD-UHFFFAOYSA-N
XLogP2.55
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(3-nitropropyl)benzonitrile
CID 24977685
azane;1-butyl-2-chlorobenzene
CID 19011342
1-chloro-2-(13-chlorotridecyl)benzene
CID 141077015
1-chloro-3-(3-chloropropyl)-2-nitrobenzene
CID 118807922
1-(8-bromooctyl)-2-chlorobenzene
CID 18786455
1-chloro-2-(2-chloroethyl)benzene
CID 12587535
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
2-(2-chlorophenyl)ethyl-hydroxy-oxophosphanium
CID 151954716
N-[(2-chlorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 43519911
1-chloro-2-[3-(4-phenylphenyl)propyl]benzene
CID 173254966
1-chloro-2-(3-phenoxypropyl)benzene
CID 174487660
1,2-dichlorobenzene;nitromethane
CID 174874189

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-nitropropyl)benzene?
The IUPAC name of 1-chloro-2-(3-nitropropyl)benzene (CID 57029813) is 1-chloro-2-(3-nitropropyl)benzene.
What is the SMILES notation for 1-chloro-2-(3-nitropropyl)benzene?
The canonical SMILES for 1-chloro-2-(3-nitropropyl)benzene is O=[N+]([O-])CCCc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(3-nitropropyl)benzene?
The InChIKey is MYYGBFUSKPQHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c10-9-6-2-1-4-8(9)5-3-7-11(12)13/h1-2,4,6H,3,5,7H2.
What are the key properties of 1-chloro-2-(3-nitropropyl)benzene?
1-chloro-2-(3-nitropropyl)benzene has a molecular weight of 199.64 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-nitropropyl)benzene is sourced from PubChem (CID 57029813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).