N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline

C16H15N5O4 — CID 133367353

IUPACN-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline
SMILESCc1cccc2nc(CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n(C)c12
InChIInChI=1S/C16H15N5O4/c1-10-4-3-5-13-16(10)19(2)15(18-13)9-17-12-7-6-11(20(22)23)8-14(12)21(24)25/h3-8,17H,9H2,1-2H3
InChIKeyOOSWGHZGEMOESL-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.31
Rot. Bonds5

About N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline

N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline (PubChem CID 133367353) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline
PubChem CID133367353
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC NameN-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline
SMILESCc1cccc2nc(CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n(C)c12
InChIInChI=1S/C16H15N5O4/c1-10-4-3-5-13-16(10)19(2)15(18-13)9-17-12-7-6-11(20(22)23)8-14(12)21(24)25/h3-8,17H,9H2,1-2H3
InChIKeyOOSWGHZGEMOESL-UHFFFAOYSA-N
XLogP3.31
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-methyl-5-nitropyridin-2-amine
CID 133443456
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-3-ethoxy-4-nitroaniline
CID 133443453
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline
CID 133333447
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,4-dinitroaniline
CID 133296622
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]ethanamine
CID 81455738
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
CID 47230333
1-[4-[(1,5-dimethylbenzimidazol-2-yl)methylamino]-3-nitrophenyl]ethanone
CID 133480344
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline
CID 133411766
N-[(2,4-dinitrophenyl)methyl]-2-methylaniline
CID 66221993
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969

Frequently Asked Questions

What is the IUPAC name of N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline?
The IUPAC name of N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline (CID 133367353) is N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline?
The canonical SMILES for N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline is Cc1cccc2nc(CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n(C)c12.
What is the InChIKey of N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline?
The InChIKey is OOSWGHZGEMOESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-10-4-3-5-13-16(10)19(2)15(18-13)9-17-12-7-6-11(20(22)23)8-14(12)21(24)25/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline?
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline has a molecular weight of 341.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline is sourced from PubChem (CID 133367353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).