7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one

C16H12N2O5 — CID 9345591

IUPAC7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one
SMILESO=c1cc(CNc2cccc([N+](=O)[O-])c2)c2ccc(O)cc2o1
InChIInChI=1S/C16H12N2O5/c19-13-4-5-14-10(6-16(20)23-15(14)8-13)9-17-11-2-1-3-12(7-11)18(21)22/h1-8,17,19H,9H2
InChIKeyIHQIYVIHXXYHCE-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.02
Rot. Bonds4

About 7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one

7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one (PubChem CID 9345591) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one
PubChem CID9345591
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one
SMILESO=c1cc(CNc2cccc([N+](=O)[O-])c2)c2ccc(O)cc2o1
InChIInChI=1S/C16H12N2O5/c19-13-4-5-14-10(6-16(20)23-15(14)8-13)9-17-11-2-1-3-12(7-11)18(21)22/h1-8,17,19H,9H2
InChIKeyIHQIYVIHXXYHCE-UHFFFAOYSA-N
XLogP3.02
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[(2-chloro-5-nitrophenyl)methylamino]phenol
CID 43462347
4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one
CID 3755720
(2R)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83195243
(2S)-2-[(7-hydroxy-2-oxochromen-4-yl)methylamino]propanoic acid
CID 83193373
1-[4-[(7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one
CID 8967437
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
3-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]propanoate
CID 6954108
2-methoxy-6-[(3-nitroanilino)methyl]phenol
CID 5140432
7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one
CID 78795243
6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one
CID 9346652
3-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43717961
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one (CID 9345591) is 7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one is O=c1cc(CNc2cccc([N+](=O)[O-])c2)c2ccc(O)cc2o1.
What is the InChIKey of 7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one?
The InChIKey is IHQIYVIHXXYHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c19-13-4-5-14-10(6-16(20)23-15(14)8-13)9-17-11-2-1-3-12(7-11)18(21)22/h1-8,17,19H,9H2.
What are the key properties of 7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one?
7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one has a molecular weight of 312.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[(3-nitroanilino)methyl]chromen-2-one is sourced from PubChem (CID 9345591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).