(5-chloro-4-nitrothiophen-2-yl)-phenylmethanone

C11H6ClNO3S — CID 13352335

IUPAC(5-chloro-4-nitrothiophen-2-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C11H6ClNO3S/c12-11-8(13(15)16)6-9(17-11)10(14)7-4-2-1-3-5-7/h1-6H
InChIKeyWJVFRDOJCRTIBX-UHFFFAOYSA-N
MW267.69 g/mol
LogP3.54
Rot. Bonds3

About (5-chloro-4-nitrothiophen-2-yl)-phenylmethanone

(5-chloro-4-nitrothiophen-2-yl)-phenylmethanone (PubChem CID 13352335) has the molecular formula C11H6ClNO3S and a molecular weight of 267.69 g/mol. Its IUPAC name is (5-chloro-4-nitrothiophen-2-yl)-phenylmethanone.

Molecular Properties

Compound Name(5-chloro-4-nitrothiophen-2-yl)-phenylmethanone
PubChem CID13352335
Molecular FormulaC11H6ClNO3S
Molecular Weight267.69 g/mol
Exact Mass266.98
IUPAC Name(5-chloro-4-nitrothiophen-2-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C11H6ClNO3S/c12-11-8(13(15)16)6-9(17-11)10(14)7-4-2-1-3-5-7/h1-6H
InChIKeyWJVFRDOJCRTIBX-UHFFFAOYSA-N
XLogP3.54
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-nitrothiophen-2-yl)-phenylmethanone?
The IUPAC name of (5-chloro-4-nitrothiophen-2-yl)-phenylmethanone (CID 13352335) is (5-chloro-4-nitrothiophen-2-yl)-phenylmethanone.
What is the SMILES notation for (5-chloro-4-nitrothiophen-2-yl)-phenylmethanone?
The canonical SMILES for (5-chloro-4-nitrothiophen-2-yl)-phenylmethanone is O=C(c1ccccc1)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of (5-chloro-4-nitrothiophen-2-yl)-phenylmethanone?
The InChIKey is WJVFRDOJCRTIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNO3S/c12-11-8(13(15)16)6-9(17-11)10(14)7-4-2-1-3-5-7/h1-6H.
What are the key properties of (5-chloro-4-nitrothiophen-2-yl)-phenylmethanone?
(5-chloro-4-nitrothiophen-2-yl)-phenylmethanone has a molecular weight of 267.69 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-nitrothiophen-2-yl)-phenylmethanone is sourced from PubChem (CID 13352335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).