5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one

C26H18N6O6 — CID 139085747

IUPAC5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one
SMILESC#CCn1c(=O)n(CC#C)c2cc([N+](=O)[O-])ccc21.C#CCn1c(=O)n(CC#C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/2C13H9N3O3/c2*1-3-7-14-11-6-5-10(16(18)19)9-12(11)15(8-4-2)13(14)17/h2*1-2,5-6,9H,7-8H2
InChIKeySSSFJISHWARRAI-UHFFFAOYSA-N
MW510.47 g/mol
LogP1.96
Rot. Bonds6

About 5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one

5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one (PubChem CID 139085747) has the molecular formula C26H18N6O6 and a molecular weight of 510.47 g/mol. Its IUPAC name is 5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one.

Molecular Properties

Compound Name5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one
PubChem CID139085747
Molecular FormulaC26H18N6O6
Molecular Weight510.47 g/mol
Exact Mass510.13
IUPAC Name5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one
SMILESC#CCn1c(=O)n(CC#C)c2cc([N+](=O)[O-])ccc21.C#CCn1c(=O)n(CC#C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/2C13H9N3O3/c2*1-3-7-14-11-6-5-10(16(18)19)9-12(11)15(8-4-2)13(14)17/h2*1-2,5-6,9H,7-8H2
InChIKeySSSFJISHWARRAI-UHFFFAOYSA-N
XLogP1.96
TPSA140.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid
CID 50874383
5-nitro-1-prop-2-ynylbenzotriazole
CID 134113368
1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione
CID 3027348
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 3125020
5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4206222
(NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937923
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
4-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4171602
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3633068
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 41180005
3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945141

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one?
The IUPAC name of 5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one (CID 139085747) is 5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one.
What is the SMILES notation for 5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one?
The canonical SMILES for 5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one is C#CCn1c(=O)n(CC#C)c2cc([N+](=O)[O-])ccc21.C#CCn1c(=O)n(CC#C)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one?
The InChIKey is SSSFJISHWARRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9N3O3/c2*1-3-7-14-11-6-5-10(16(18)19)9-12(11)15(8-4-2)13(14)17/h2*1-2,5-6,9H,7-8H2.
What are the key properties of 5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one?
5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one has a molecular weight of 510.47 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one is sourced from PubChem (CID 139085747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).