N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide

C15H16N4O3 — CID 45352289

IUPACN-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
SMILESCC(NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C15H16N4O3/c1-10(11-2-3-11)17-15(20)12-4-5-13(14(8-12)19(21)22)18-7-6-16-9-18/h4-11H,2-3H2,1H3,(H,17,20)
InChIKeyHYGGCVYVVXKBDP-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.31
Rot. Bonds5

About N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide

N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 45352289) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID45352289
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC NameN-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
SMILESCC(NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C15H16N4O3/c1-10(11-2-3-11)17-15(20)12-4-5-13(14(8-12)19(21)22)18-7-6-16-9-18/h4-11H,2-3H2,1H3,(H,17,20)
InChIKeyHYGGCVYVVXKBDP-UHFFFAOYSA-N
XLogP2.31
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 119360472
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CID 26086024
4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide
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[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119520295
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N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39410127
N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60512004
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26909123
4-imidazol-1-yl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 112789062
4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide
CID 124735430

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide (CID 45352289) is N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide is CC(NC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is HYGGCVYVVXKBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-10(11-2-3-11)17-15(20)12-4-5-13(14(8-12)19(21)22)18-7-6-16-9-18/h4-11H,2-3H2,1H3,(H,17,20).
What are the key properties of N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide?
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 300.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 45352289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).