propan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate

C17H14ClN3O4 — CID 135448628

IUPACpropan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate
SMILESCC(C)OC(=O)c1cccc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)c1
InChIInChI=1S/C17H14ClN3O4/c1-9(2)25-17(22)11-5-3-4-10(6-11)16-19-13-7-12(18)15(21(23)24)8-14(13)20-16/h3-9H,1-2H3,(H,19,20)
InChIKeyPNMRLVQFUJJBNT-UHFFFAOYSA-N
MW359.77 g/mol
LogP4.36
Rot. Bonds4

About propan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate

propan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate (PubChem CID 135448628) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is propan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate
PubChem CID135448628
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Namepropan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate
SMILESCC(C)OC(=O)c1cccc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)c1
InChIInChI=1S/C17H14ClN3O4/c1-9(2)25-17(22)11-5-3-4-10(6-11)16-19-13-7-12(18)15(21(23)24)8-14(13)20-16/h3-9H,1-2H3,(H,19,20)
InChIKeyPNMRLVQFUJJBNT-UHFFFAOYSA-N
XLogP4.36
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
5,6-dichloro-2-[3-(difluoromethoxy)phenyl]-1H-benzimidazole
CID 82005562
methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902839
6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole
CID 56935506
2-chloro-N-[2-(3-nitrophenyl)-3H-benzimidazol-5-yl]benzamide
CID 69347834
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
[1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972188
2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 87487997
5,6-dimethyl-2-(3-propan-2-yloxyphenyl)-1H-benzimidazole
CID 63399466
2-(4-methylsulfanylphenyl)-5,6-dinitro-1H-benzimidazole
CID 154638956
N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 54858257
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate
CID 135583365

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate?
The IUPAC name of propan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate (CID 135448628) is propan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate.
What is the SMILES notation for propan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate?
The canonical SMILES for propan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate is CC(C)OC(=O)c1cccc(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)c1.
What is the InChIKey of propan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate?
The InChIKey is PNMRLVQFUJJBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-9(2)25-17(22)11-5-3-4-10(6-11)16-19-13-7-12(18)15(21(23)24)8-14(13)20-16/h3-9H,1-2H3,(H,19,20).
What are the key properties of propan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate?
propan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate has a molecular weight of 359.77 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(5-chloro-6-nitro-1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 135448628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).