4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one

C16H11ClN2O4 — CID 171475635

IUPAC4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one
SMILESO=c1cc(NCc2ccc(Cl)cc2)c2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C16H11ClN2O4/c17-11-3-1-10(2-4-11)9-18-14-8-16(20)23-15-6-5-12(19(21)22)7-13(14)15/h1-8,18H,9H2
InChIKeyOBTVFGVETFDHCZ-UHFFFAOYSA-N
MW330.73 g/mol
LogP3.97
Rot. Bonds4

About 4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one

4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one (PubChem CID 171475635) has the molecular formula C16H11ClN2O4 and a molecular weight of 330.73 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one
PubChem CID171475635
Molecular FormulaC16H11ClN2O4
Molecular Weight330.73 g/mol
Exact Mass330.04
IUPAC Name4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one
SMILESO=c1cc(NCc2ccc(Cl)cc2)c2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C16H11ClN2O4/c17-11-3-1-10(2-4-11)9-18-14-8-16(20)23-15-6-5-12(19(21)22)7-13(14)15/h1-8,18H,9H2
InChIKeyOBTVFGVETFDHCZ-UHFFFAOYSA-N
XLogP3.97
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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 4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one?
The IUPAC name of 4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one (CID 171475635) is 4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one is O=c1cc(NCc2ccc(Cl)cc2)c2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one?
The InChIKey is OBTVFGVETFDHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O4/c17-11-3-1-10(2-4-11)9-18-14-8-16(20)23-15-6-5-12(19(21)22)7-13(14)15/h1-8,18H,9H2.
What are the key properties of 4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one?
4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one has a molecular weight of 330.73 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylamino]-6-nitrochromen-2-one is sourced from PubChem (CID 171475635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).