2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide

C16H13ClN4O3 — CID 78810406

IUPAC2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide
SMILESCn1c(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)nc2ccccc21
InChIInChI=1S/C16H13ClN4O3/c1-20-14-5-3-2-4-13(14)19-15(20)9-18-16(22)11-7-6-10(21(23)24)8-12(11)17/h2-8H,9H2,1H3,(H,18,22)
InChIKeyDZRLPVOYPVQENY-UHFFFAOYSA-N
MW344.76 g/mol
LogP3.06
Rot. Bonds4

About 2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide

2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide (PubChem CID 78810406) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide
PubChem CID78810406
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide
SMILESCn1c(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)nc2ccccc21
InChIInChI=1S/C16H13ClN4O3/c1-20-14-5-3-2-4-13(14)19-15(20)9-18-16(22)11-7-6-10(21(23)24)8-12(11)17/h2-8H,9H2,1H3,(H,18,22)
InChIKeyDZRLPVOYPVQENY-UHFFFAOYSA-N
XLogP3.06
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 53.06
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

2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide
CID 42933542
2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 17007407
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875
2-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 17007726
N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 55388933
4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide
CID 18116687
2-chloro-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
CID 4827643
2-chloro-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzamide
CID 63372813
bis(1-(1-methylbenzimidazol-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine);bis(nickel(2+));triacetate;perchlorate;pentahydrate
CID 139151681
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
[2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]phenyl]methyl-diethylazanium
CID 9073119
2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 8836733

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide (CID 78810406) is 2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide is Cn1c(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)nc2ccccc21.
What is the InChIKey of 2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide?
The InChIKey is DZRLPVOYPVQENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-20-14-5-3-2-4-13(14)19-15(20)9-18-16(22)11-7-6-10(21(23)24)8-12(11)17/h2-8H,9H2,1H3,(H,18,22).
What are the key properties of 2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide?
2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide has a molecular weight of 344.76 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 78810406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).