4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one

C18H11N3O4 — CID 630499

IUPAC4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one
SMILESNc1nc(-c2cccc([N+](=O)[O-])c2)cc2c1c(=O)oc1ccccc12
InChIInChI=1S/C18H11N3O4/c19-17-16-13(12-6-1-2-7-15(12)25-18(16)22)9-14(20-17)10-4-3-5-11(8-10)21(23)24/h1-9H,(H2,19,20)
InChIKeyYPQIXDXEHWDMBN-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.50
Rot. Bonds2

About 4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one

4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one (PubChem CID 630499) has the molecular formula C18H11N3O4 and a molecular weight of 333.30 g/mol. Its IUPAC name is 4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one.

Molecular Properties

Compound Name4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one
PubChem CID630499
Molecular FormulaC18H11N3O4
Molecular Weight333.30 g/mol
Exact Mass333.07
IUPAC Name4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one
SMILESNc1nc(-c2cccc([N+](=O)[O-])c2)cc2c1c(=O)oc1ccccc12
InChIInChI=1S/C18H11N3O4/c19-17-16-13(12-6-1-2-7-15(12)25-18(16)22)9-14(20-17)10-4-3-5-11(8-10)21(23)24/h1-9H,(H2,19,20)
InChIKeyYPQIXDXEHWDMBN-UHFFFAOYSA-N
XLogP3.50
TPSA112.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 174882963
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CID 123961187
2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine
CID 80951953
8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one
CID 728392
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CID 25208156
2-amino-6-(3-nitrophenyl)-4-pyridin-4-ylpyridine-3-carbonitrile
CID 5254077
5-(3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63692611
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
2-(4-hydroxy-2-oxochromen-3-yl)-6-nitroquinoline-4-carboxamide
CID 137185746
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one?
The IUPAC name of 4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one (CID 630499) is 4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one.
What is the SMILES notation for 4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one?
The canonical SMILES for 4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one is Nc1nc(-c2cccc([N+](=O)[O-])c2)cc2c1c(=O)oc1ccccc12.
What is the InChIKey of 4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one?
The InChIKey is YPQIXDXEHWDMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O4/c19-17-16-13(12-6-1-2-7-15(12)25-18(16)22)9-14(20-17)10-4-3-5-11(8-10)21(23)24/h1-9H,(H2,19,20).
What are the key properties of 4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one?
4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one has a molecular weight of 333.30 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-nitrophenyl)chromeno[3,4-c]pyridin-5-one is sourced from PubChem (CID 630499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).