(3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone

C14H10ClNO4 — CID 736109

IUPAC(3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO4/c1-20-13-6-5-10(8-12(13)16(18)19)14(17)9-3-2-4-11(15)7-9/h2-8H,1H3
InChIKeyBBKNLCMVMVDRJA-UHFFFAOYSA-N
MW291.69 g/mol
LogP3.49
Rot. Bonds4

About (3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone

(3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone (PubChem CID 736109) has the molecular formula C14H10ClNO4 and a molecular weight of 291.69 g/mol. Its IUPAC name is (3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone
PubChem CID736109
Molecular FormulaC14H10ClNO4
Molecular Weight291.69 g/mol
Exact Mass291.03
IUPAC Name(3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone
SMILESCOc1ccc(C(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO4/c1-20-13-6-5-10(8-12(13)16(18)19)14(17)9-3-2-4-11(15)7-9/h2-8H,1H3
InChIKeyBBKNLCMVMVDRJA-UHFFFAOYSA-N
XLogP3.49
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 53.49
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 (3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone?
The IUPAC name of (3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone (CID 736109) is (3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone.
What is the SMILES notation for (3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone?
The canonical SMILES for (3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone is COc1ccc(C(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of (3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone?
The InChIKey is BBKNLCMVMVDRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4/c1-20-13-6-5-10(8-12(13)16(18)19)14(17)9-3-2-4-11(15)7-9/h2-8H,1H3.
What are the key properties of (3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone?
(3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone has a molecular weight of 291.69 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(4-methoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 736109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).