3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride

C14H12ClN3O3 — CID 139758755

IUPAC3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)[nH]c2c(-c3ccccc3[N+](=O)[O-])cccc21
InChIInChI=1S/C14H11N3O3.ClH/c1-16-12-8-4-6-10(13(12)15-14(16)18)9-5-2-3-7-11(9)17(19)20;/h2-8H,1H3,(H,15,18);1H
InChIKeyVIZRLAQHXZJPAP-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.86
Rot. Bonds2

About 3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride

3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride (PubChem CID 139758755) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride
PubChem CID139758755
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)[nH]c2c(-c3ccccc3[N+](=O)[O-])cccc21
InChIInChI=1S/C14H11N3O3.ClH/c1-16-12-8-4-6-10(13(12)15-14(16)18)9-5-2-3-7-11(9)17(19)20;/h2-8H,1H3,(H,15,18);1H
InChIKeyVIZRLAQHXZJPAP-UHFFFAOYSA-N
XLogP2.86
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-dimethyl-5-nitroquinoxaline-2,3-dione
CID 177185302
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934
1-ethynyl-2-(2-nitrophenyl)benzene
CID 163365912
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
4-hydroxy-8-nitro-1H-quinoxaline-2,3-dione
CID 14002040
3-methyl-4-nitro-1,3-benzoxazol-2-one
CID 131842931
9,9-dimethyl-4-(2-nitrophenyl)fluorene
CID 175669556
1-methyl-4-(2-nitrophenyl)naphthalene
CID 66585246
1-bromo-5-(2-nitrophenyl)naphthalene
CID 118332360
10,10-dimethyl-9-(2-nitrophenyl)-5H-indeno[1,2-b]indole
CID 90257397

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride?
The IUPAC name of 3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride (CID 139758755) is 3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride is Cl.Cn1c(=O)[nH]c2c(-c3ccccc3[N+](=O)[O-])cccc21.
What is the InChIKey of 3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is VIZRLAQHXZJPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3.ClH/c1-16-12-8-4-6-10(13(12)15-14(16)18)9-5-2-3-7-11(9)17(19)20;/h2-8H,1H3,(H,15,18);1H.
What are the key properties of 3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride?
3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 305.72 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 139758755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).