4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide

C11H10ClN5O3 — CID 64525774

IUPAC4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
SMILESNc1c(Cl)cc(C(=O)NCc2ncc[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN5O3/c12-7-3-6(4-8(10(7)13)17(19)20)11(18)16-5-9-14-1-2-15-9/h1-4H,5,13H2,(H,14,15)(H,16,18)
InChIKeyVHQPPQFQOAQANT-UHFFFAOYSA-N
MW295.69 g/mol
LogP1.48
Rot. Bonds4

About 4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide

4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide (PubChem CID 64525774) has the molecular formula C11H10ClN5O3 and a molecular weight of 295.69 g/mol. Its IUPAC name is 4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
PubChem CID64525774
Molecular FormulaC11H10ClN5O3
Molecular Weight295.69 g/mol
Exact Mass295.05
IUPAC Name4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
SMILESNc1c(Cl)cc(C(=O)NCc2ncc[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN5O3/c12-7-3-6(4-8(10(7)13)17(19)20)11(18)16-5-9-14-1-2-15-9/h1-4H,5,13H2,(H,14,15)(H,16,18)
InChIKeyVHQPPQFQOAQANT-UHFFFAOYSA-N
XLogP1.48
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64532271
4-amino-3,5-dichloro-N-(1H-imidazol-2-ylmethyl)benzamide
CID 82832444
4-amino-3-chloro-5-nitro-N-(pyridazin-3-ylmethyl)benzamide
CID 106897735
3-amino-4-chloro-N-(1H-imidazol-2-ylmethyl)benzamide
CID 64519520
4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
CID 64525971
2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
CID 107123216
N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide
CID 62155140
4-fluoro-5-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzamide
CID 64523214
4-amino-2-chloro-N-(1H-imidazol-2-ylmethyl)benzamide
CID 64517590
4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145025
4-amino-3-chloro-5-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 62154502
N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 64525572

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide?
The IUPAC name of 4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide (CID 64525774) is 4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide.
What is the SMILES notation for 4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide?
The canonical SMILES for 4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide is Nc1c(Cl)cc(C(=O)NCc2ncc[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide?
The InChIKey is VHQPPQFQOAQANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O3/c12-7-3-6(4-8(10(7)13)17(19)20)11(18)16-5-9-14-1-2-15-9/h1-4H,5,13H2,(H,14,15)(H,16,18).
What are the key properties of 4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide?
4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide has a molecular weight of 295.69 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide is sourced from PubChem (CID 64525774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).