4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide

C11H9ClN6O3 — CID 17177304

IUPAC4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide
SMILESC=CCn1nnc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H9ClN6O3/c1-2-5-17-15-11(14-16-17)13-10(19)7-3-4-8(12)9(6-7)18(20)21/h2-4,6H,1,5H2,(H,13,15,19)
InChIKeyDIXIOXJNRSOMRQ-UHFFFAOYSA-N
MW308.69 g/mol
LogP1.67
Rot. Bonds5

About 4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide

4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide (PubChem CID 17177304) has the molecular formula C11H9ClN6O3 and a molecular weight of 308.69 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide
PubChem CID17177304
Molecular FormulaC11H9ClN6O3
Molecular Weight308.69 g/mol
Exact Mass308.04
IUPAC Name4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide
SMILESC=CCn1nnc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H9ClN6O3/c1-2-5-17-15-11(14-16-17)13-10(19)7-3-4-8(12)9(6-7)18(20)21/h2-4,6H,1,5H2,(H,13,15,19)
InChIKeyDIXIOXJNRSOMRQ-UHFFFAOYSA-N
XLogP1.67
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide
CID 3113449
N-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide
CID 3354982
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
3,4-dichloro-N-(2-ethenyltetrazol-5-yl)benzamide
CID 17162644
4-chloro-3-nitrobenzohydrazide
CID 3704353
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 27990971
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxylate
CID 19342342

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide (CID 17177304) is 4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide is C=CCn1nnc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide?
The InChIKey is DIXIOXJNRSOMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6O3/c1-2-5-17-15-11(14-16-17)13-10(19)7-3-4-8(12)9(6-7)18(20)21/h2-4,6H,1,5H2,(H,13,15,19).
What are the key properties of 4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide?
4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide has a molecular weight of 308.69 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide is sourced from PubChem (CID 17177304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).