N-[3-(2-nitroimidazol-1-yl)propyl]benzamide

C13H14N4O3 — CID 175787458

IUPACN-[3-(2-nitroimidazol-1-yl)propyl]benzamide
SMILESO=C(NCCCn1ccnc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H14N4O3/c18-12(11-5-2-1-3-6-11)14-7-4-9-16-10-8-15-13(16)17(19)20/h1-3,5-6,8,10H,4,7,9H2,(H,14,18)
InChIKeyFKXDNIDODGACRK-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.61
Rot. Bonds6

About N-[3-(2-nitroimidazol-1-yl)propyl]benzamide

N-[3-(2-nitroimidazol-1-yl)propyl]benzamide (PubChem CID 175787458) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-[3-(2-nitroimidazol-1-yl)propyl]benzamide.

Molecular Properties

Compound NameN-[3-(2-nitroimidazol-1-yl)propyl]benzamide
PubChem CID175787458
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-[3-(2-nitroimidazol-1-yl)propyl]benzamide
SMILESO=C(NCCCn1ccnc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H14N4O3/c18-12(11-5-2-1-3-6-11)14-7-4-9-16-10-8-15-13(16)17(19)20/h1-3,5-6,8,10H,4,7,9H2,(H,14,18)
InChIKeyFKXDNIDODGACRK-UHFFFAOYSA-N
XLogP1.61
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzamide
CID 70686791
N-[4-(2-nitroimidazol-1-yl)butyl]thiophene-3-carboxamide
CID 118722901
2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione
CID 142171356
2-[4,7-bis(carboxymethyl)-10-[2-[6-(2-nitroimidazol-1-yl)hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134545200
N'-[2-(2-nitroimidazol-1-yl)ethyl]-N-(2-pyrrol-1-ylethyl)oxamide
CID 176912037
N-[2-(2-pyrimidin-2-ylimidazol-1-yl)ethyl]benzamide
CID 90588830
N-[2-(2-pyridin-2-ylimidazol-1-yl)ethyl]benzamide
CID 86266110
2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione
CID 641838
5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium
CID 10044116
5-(2-nitroimidazol-1-yl)-N-phenyl-N-propylpentanamide
CID 57026873
N-(10-pyrazol-1-yldecyl)benzamide
CID 14662167
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-nitroimidazol-1-yl)propyl]benzamide?
The IUPAC name of N-[3-(2-nitroimidazol-1-yl)propyl]benzamide (CID 175787458) is N-[3-(2-nitroimidazol-1-yl)propyl]benzamide.
What is the SMILES notation for N-[3-(2-nitroimidazol-1-yl)propyl]benzamide?
The canonical SMILES for N-[3-(2-nitroimidazol-1-yl)propyl]benzamide is O=C(NCCCn1ccnc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-[3-(2-nitroimidazol-1-yl)propyl]benzamide?
The InChIKey is FKXDNIDODGACRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-12(11-5-2-1-3-6-11)14-7-4-9-16-10-8-15-13(16)17(19)20/h1-3,5-6,8,10H,4,7,9H2,(H,14,18).
What are the key properties of N-[3-(2-nitroimidazol-1-yl)propyl]benzamide?
N-[3-(2-nitroimidazol-1-yl)propyl]benzamide has a molecular weight of 274.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-nitroimidazol-1-yl)propyl]benzamide is sourced from PubChem (CID 175787458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).