3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide

C11H8Cl2N4O3 — CID 64532271

IUPAC3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
SMILESO=C(NCc1ncc[nH]1)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8Cl2N4O3/c12-7-3-6(4-8(10(7)13)17(19)20)11(18)16-5-9-14-1-2-15-9/h1-4H,5H2,(H,14,15)(H,16,18)
InChIKeyNZUAAWWBWXHIKS-UHFFFAOYSA-N
MW315.12 g/mol
LogP2.55
Rot. Bonds4

About 3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide

3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide (PubChem CID 64532271) has the molecular formula C11H8Cl2N4O3 and a molecular weight of 315.12 g/mol. Its IUPAC name is 3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
PubChem CID64532271
Molecular FormulaC11H8Cl2N4O3
Molecular Weight315.12 g/mol
Exact Mass314.00
IUPAC Name3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
SMILESO=C(NCc1ncc[nH]1)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8Cl2N4O3/c12-7-3-6(4-8(10(7)13)17(19)20)11(18)16-5-9-14-1-2-15-9/h1-4H,5H2,(H,14,15)(H,16,18)
InChIKeyNZUAAWWBWXHIKS-UHFFFAOYSA-N
XLogP2.55
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64525774
4-amino-3,5-dichloro-N-(1H-imidazol-2-ylmethyl)benzamide
CID 82832444
4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
CID 64525971
N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
CID 43216293
3-amino-4-chloro-N-(1H-imidazol-2-ylmethyl)benzamide
CID 64519520
3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide
CID 112725976
N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 64525572
4-chloro-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
CID 4626775
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
4-fluoro-5-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzamide
CID 64523214
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368
4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 64519190

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide (CID 64532271) is 3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide is O=C(NCc1ncc[nH]1)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide?
The InChIKey is NZUAAWWBWXHIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4O3/c12-7-3-6(4-8(10(7)13)17(19)20)11(18)16-5-9-14-1-2-15-9/h1-4H,5H2,(H,14,15)(H,16,18).
What are the key properties of 3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide?
3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide has a molecular weight of 315.12 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide is sourced from PubChem (CID 64532271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).