(2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone

C20H20N6O5 — CID 75456718

IUPAC(2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1
InChIInChI=1S/C20H20N6O5/c1-13-3-4-14(25(28)29)11-16(13)19(27)23-7-2-8-24(10-9-23)20-21-17-6-5-15(26(30)31)12-18(17)22-20/h3-6,11-12H,2,7-10H2,1H3,(H,21,22)
InChIKeyRCYWTGVAIBFOCJ-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.04
Rot. Bonds4

About (2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone

(2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 75456718) has the molecular formula C20H20N6O5 and a molecular weight of 424.42 g/mol. Its IUPAC name is (2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID75456718
Molecular FormulaC20H20N6O5
Molecular Weight424.42 g/mol
Exact Mass424.15
IUPAC Name(2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1
InChIInChI=1S/C20H20N6O5/c1-13-3-4-14(25(28)29)11-16(13)19(27)23-7-2-8-24(10-9-23)20-21-17-6-5-15(26(30)31)12-18(17)22-20/h3-6,11-12H,2,7-10H2,1H3,(H,21,22)
InChIKeyRCYWTGVAIBFOCJ-UHFFFAOYSA-N
XLogP3.04
TPSA138.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.04
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

1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one
CID 75456716
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 51132499
N-methyl-4-(6-nitro-1H-benzimidazol-2-yl)-N-propyl-1,4-diazepane-1-sulfonamide
CID 75524530
3-nitro-4-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]benzonitrile
CID 75511389
3-methyl-1-(6-nitro-1H-benzimidazol-2-yl)piperidin-4-ol
CID 114680961
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 61292274
(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine
CID 71643786
(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 80660382
(2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526118
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652
1-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanamine
CID 103976849
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone (CID 75456718) is (2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone is Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCCN(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CC1.
What is the InChIKey of (2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RCYWTGVAIBFOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O5/c1-13-3-4-14(25(28)29)11-16(13)19(27)23-7-2-8-24(10-9-23)20-21-17-6-5-15(26(30)31)12-18(17)22-20/h3-6,11-12H,2,7-10H2,1H3,(H,21,22).
What are the key properties of (2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone?
(2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 424.42 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 75456718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).