(Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal

C9H6ClNO3 — CID 56651385

IUPAC(Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal
SMILESO=C/C(=C/c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO3/c10-8-3-1-7(2-4-8)5-9(6-12)11(13)14/h1-6H/b9-5-
InChIKeyMVKBSIPHVZKILO-UITAMQMPSA-N
MW211.60 g/mol
LogP2.16
Rot. Bonds3

About (Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal

(Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal (PubChem CID 56651385) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is (Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal.

Molecular Properties

Compound Name(Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal
PubChem CID56651385
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name(Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal
SMILESO=C/C(=C/c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO3/c10-8-3-1-7(2-4-8)5-9(6-12)11(13)14/h1-6H/b9-5-
InChIKeyMVKBSIPHVZKILO-UITAMQMPSA-N
XLogP2.16
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal?
The IUPAC name of (Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal (CID 56651385) is (Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal.
What is the SMILES notation for (Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal?
The canonical SMILES for (Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal is O=C/C(=C/c1ccc(Cl)cc1)[N+](=O)[O-].
What is the InChIKey of (Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal?
The InChIKey is MVKBSIPHVZKILO-UITAMQMPSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-8-3-1-7(2-4-8)5-9(6-12)11(13)14/h1-6H/b9-5-.
What are the key properties of (Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal?
(Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal has a molecular weight of 211.60 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chlorophenyl)-2-nitroprop-2-enal is sourced from PubChem (CID 56651385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).