1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one

C21H14Cl2N4O5 — CID 2853723

IUPAC1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one
SMILESO=c1n(Cc2ccccc2Cl)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2n1Cc1ccccc1Cl
InChIInChI=1S/C21H14Cl2N4O5/c22-15-7-3-1-5-13(15)11-24-17-9-19(26(29)30)20(27(31)32)10-18(17)25(21(24)28)12-14-6-2-4-8-16(14)23/h1-10H,11-12H2
InChIKeyLMMCLERQOQHREU-UHFFFAOYSA-N
MW473.27 g/mol
LogP5.02
Rot. Bonds6

About 1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one

1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one (PubChem CID 2853723) has the molecular formula C21H14Cl2N4O5 and a molecular weight of 473.27 g/mol. Its IUPAC name is 1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one.

Molecular Properties

Compound Name1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one
PubChem CID2853723
Molecular FormulaC21H14Cl2N4O5
Molecular Weight473.27 g/mol
Exact Mass472.03
IUPAC Name1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one
SMILESO=c1n(Cc2ccccc2Cl)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2n1Cc1ccccc1Cl
InChIInChI=1S/C21H14Cl2N4O5/c22-15-7-3-1-5-13(15)11-24-17-9-19(26(29)30)20(27(31)32)10-18(17)25(21(24)28)12-14-6-2-4-8-16(14)23/h1-10H,11-12H2
InChIKeyLMMCLERQOQHREU-UHFFFAOYSA-N
XLogP5.02
TPSA113.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.27
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2-chlorophenyl)methyl]-3-nitropyridin-2-one
CID 714064
1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one
CID 3094159
1-[(2-chlorophenyl)methyl]-3-methylquinazoline-2,4-dione
CID 944822
6-[(2-chlorophenyl)methyl]benzo[d][2]benzazepine-5,7-dione
CID 17129349
3-[(2-chlorophenyl)methyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione
CID 15988071
3-(3-chlorophenyl)-1-[(2-chlorophenyl)methyl]quinazoline-2,4-dione
CID 17147919
1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)quinazoline-2,4-dione
CID 17159909
4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide
CID 5009056
2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 126738131
1-[(2-chlorophenyl)methyl]-4-hydroxyquinolin-2-one
CID 54679720
1-[(2-chlorophenyl)methyl]-3-(furan-2-ylmethyl)quinazoline-2,4-dione
CID 4618338
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one?
The IUPAC name of 1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one (CID 2853723) is 1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one.
What is the SMILES notation for 1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one?
The canonical SMILES for 1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one is O=c1n(Cc2ccccc2Cl)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2n1Cc1ccccc1Cl.
What is the InChIKey of 1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one?
The InChIKey is LMMCLERQOQHREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O5/c22-15-7-3-1-5-13(15)11-24-17-9-19(26(29)30)20(27(31)32)10-18(17)25(21(24)28)12-14-6-2-4-8-16(14)23/h1-10H,11-12H2.
What are the key properties of 1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one?
1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one has a molecular weight of 473.27 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2-chlorophenyl)methyl]-5,6-dinitrobenzimidazol-2-one is sourced from PubChem (CID 2853723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).