3-[(3-nitroanilino)methyl]chromen-2-one

C16H12N2O4 — CID 71573909

IUPAC3-[(3-nitroanilino)methyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O4/c19-16-12(8-11-4-1-2-7-15(11)22-16)10-17-13-5-3-6-14(9-13)18(20)21/h1-9,17H,10H2
InChIKeyHWLMGHHSFQJYMX-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.31
Rot. Bonds4

About 3-[(3-nitroanilino)methyl]chromen-2-one

3-[(3-nitroanilino)methyl]chromen-2-one (PubChem CID 71573909) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-[(3-nitroanilino)methyl]chromen-2-one.

Molecular Properties

Compound Name3-[(3-nitroanilino)methyl]chromen-2-one
PubChem CID71573909
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name3-[(3-nitroanilino)methyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O4/c19-16-12(8-11-4-1-2-7-15(11)22-16)10-17-13-5-3-6-14(9-13)18(20)21/h1-9,17H,10H2
InChIKeyHWLMGHHSFQJYMX-UHFFFAOYSA-N
XLogP3.31
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.31
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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Related Compounds

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CID 39684
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CID 39685
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CID 777199
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CID 1421077
CID 1421077
CID 3843351
CID 3843351
CID 76320835
CID 76320835
CID 9818076
CID 9818076
CID 1417123
CID 1417123
CID 40084
CID 40084
CID 953739
CID 953739

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitroanilino)methyl]chromen-2-one?
The IUPAC name of 3-[(3-nitroanilino)methyl]chromen-2-one (CID 71573909) is 3-[(3-nitroanilino)methyl]chromen-2-one.
What is the SMILES notation for 3-[(3-nitroanilino)methyl]chromen-2-one?
The canonical SMILES for 3-[(3-nitroanilino)methyl]chromen-2-one is O=c1oc2ccccc2cc1CNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-nitroanilino)methyl]chromen-2-one?
The InChIKey is HWLMGHHSFQJYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-16-12(8-11-4-1-2-7-15(11)22-16)10-17-13-5-3-6-14(9-13)18(20)21/h1-9,17H,10H2.
What are the key properties of 3-[(3-nitroanilino)methyl]chromen-2-one?
3-[(3-nitroanilino)methyl]chromen-2-one has a molecular weight of 296.28 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitroanilino)methyl]chromen-2-one is sourced from PubChem (CID 71573909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).