2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide

C12H11ClN6O3 — CID 71869727

IUPAC2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide
SMILESO=C(NCc1nnnn1C1CC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H11ClN6O3/c13-10-4-3-8(19(21)22)5-9(10)12(20)14-6-11-15-16-17-18(11)7-1-2-7/h3-5,7H,1-2,6H2,(H,14,20)
InChIKeyACOOXFYEZXLFBG-UHFFFAOYSA-N
MW322.71 g/mol
LogP1.50
Rot. Bonds5

About 2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide

2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide (PubChem CID 71869727) has the molecular formula C12H11ClN6O3 and a molecular weight of 322.71 g/mol. Its IUPAC name is 2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide
PubChem CID71869727
Molecular FormulaC12H11ClN6O3
Molecular Weight322.71 g/mol
Exact Mass322.06
IUPAC Name2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide
SMILESO=C(NCc1nnnn1C1CC1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H11ClN6O3/c13-10-4-3-8(19(21)22)5-9(10)12(20)14-6-11-15-16-17-18(11)7-1-2-7/h3-5,7H,1-2,6H2,(H,14,20)
InChIKeyACOOXFYEZXLFBG-UHFFFAOYSA-N
XLogP1.50
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[(1-cyclopentyltetrazol-5-yl)methyl]-2-nitrobenzamide
CID 30295444
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
N-(2-amino-2-cyclopropylethyl)-2-chloro-5-nitrobenzamide
CID 115301113
4-chloro-N-[(1-cyclopentyltetrazol-5-yl)methyl]benzamide
CID 30295393
2-chloro-N-[(1-cyclopentyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 90556018
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
3-chloro-N-[(1-cyclopentyltetrazol-5-yl)methyl]benzamide
CID 30295389
2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302246
2-chloro-N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-nitrobenzamide
CID 16895615
2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide
CID 167871786
2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide
CID 115625147
2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62539858

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide (CID 71869727) is 2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide is O=C(NCc1nnnn1C1CC1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide?
The InChIKey is ACOOXFYEZXLFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6O3/c13-10-4-3-8(19(21)22)5-9(10)12(20)14-6-11-15-16-17-18(11)7-1-2-7/h3-5,7H,1-2,6H2,(H,14,20).
What are the key properties of 2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide?
2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide has a molecular weight of 322.71 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 71869727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).