3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile

C19H17N7O4 — CID 75511389

IUPAC3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N7O4/c20-12-13-2-5-17(18(10-13)26(29)30)23-6-1-7-24(9-8-23)19-21-15-4-3-14(25(27)28)11-16(15)22-19/h2-5,10-11H,1,6-9H2,(H,21,22)
InChIKeyMPICRUZCVABNGO-UHFFFAOYSA-N
MW407.39 g/mol
LogP2.97
Rot. Bonds4

About 3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile

3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 75511389) has the molecular formula C19H17N7O4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID75511389
Molecular FormulaC19H17N7O4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N7O4/c20-12-13-2-5-17(18(10-13)26(29)30)23-6-1-7-24(9-8-23)19-21-15-4-3-14(25(27)28)11-16(15)22-19/h2-5,10-11H,1,6-9H2,(H,21,22)
InChIKeyMPICRUZCVABNGO-UHFFFAOYSA-N
XLogP2.97
TPSA145.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 75456718
N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide
CID 75524530
(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine
CID 71643786
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(2,4-dinitrophenyl)azepane
CID 2731658
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile
CID 16797153
1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine
CID 103976849
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol
CID 114680961
1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one
CID 75456716
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
2-[4-(4-cyano-2-nitrophenyl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312911

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile (CID 75511389) is 3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is MPICRUZCVABNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O4/c20-12-13-2-5-17(18(10-13)26(29)30)23-6-1-7-24(9-8-23)19-21-15-4-3-14(25(27)28)11-16(15)22-19/h2-5,10-11H,1,6-9H2,(H,21,22).
What are the key properties of 3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile?
3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 407.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 75511389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).