3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one

C16H9N3O4 — CID 747782

IUPAC3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C16H9N3O4/c20-16-11(15-17-12-3-1-2-4-13(12)18-15)8-9-7-10(19(21)22)5-6-14(9)23-16/h1-8H,(H,17,18)
InChIKeyNLNDAICIIILZTM-UHFFFAOYSA-N
MW307.26 g/mol
LogP3.24
Rot. Bonds2

About 3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one

3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one (PubChem CID 747782) has the molecular formula C16H9N3O4 and a molecular weight of 307.26 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
PubChem CID747782
Molecular FormulaC16H9N3O4
Molecular Weight307.26 g/mol
Exact Mass307.06
IUPAC Name3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C16H9N3O4/c20-16-11(15-17-12-3-1-2-4-13(12)18-15)8-9-7-10(19(21)22)5-6-14(9)23-16/h1-8H,(H,17,18)
InChIKeyNLNDAICIIILZTM-UHFFFAOYSA-N
XLogP3.24
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 53.24
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

3-(1H-benzimidazol-2-yl)-6-[(4-chlorophenyl)diazenyl]chromen-2-one
CID 3465479
2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674056
N-[(Z)-[3-(1H-benzimidazol-2-yl)chromen-2-ylidene]amino]-4-nitrobenzamide
CID 98117948
2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole
CID 168555508
3-(1H-benzimidazol-2-yl)-7-[di(propan-2-yl)amino]chromen-2-one
CID 142605433
2-(2-bromophenyl)-6-nitro-1H-benzimidazole
CID 43829002
3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one
CID 3123886
3-(1H-benzimidazol-2-yl)-7-[bis(prop-2-enyl)amino]chromen-2-one
CID 88718489
2-amino-6-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 73353825
3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one
CID 157263798
3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one
CID 17078675
4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol
CID 135499486

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one (CID 747782) is 3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one is O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one?
The InChIKey is NLNDAICIIILZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O4/c20-16-11(15-17-12-3-1-2-4-13(12)18-15)8-9-7-10(19(21)22)5-6-14(9)23-16/h1-8H,(H,17,18).
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one?
3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one has a molecular weight of 307.26 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one is sourced from PubChem (CID 747782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).