N-but-3-en-2-yl-5-chloro-2-nitrobenzamide

C11H11ClN2O3 — CID 115692165

IUPACN-but-3-en-2-yl-5-chloro-2-nitrobenzamide
SMILESC=CC(C)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O3/c1-3-7(2)13-11(15)9-6-8(12)4-5-10(9)14(16)17/h3-7H,1H2,2H3,(H,13,15)
InChIKeyROOOSAQNNNPKNL-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.55
Rot. Bonds4

About N-but-3-en-2-yl-5-chloro-2-nitrobenzamide

N-but-3-en-2-yl-5-chloro-2-nitrobenzamide (PubChem CID 115692165) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is N-but-3-en-2-yl-5-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-but-3-en-2-yl-5-chloro-2-nitrobenzamide
PubChem CID115692165
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC NameN-but-3-en-2-yl-5-chloro-2-nitrobenzamide
SMILESC=CC(C)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O3/c1-3-7(2)13-11(15)9-6-8(12)4-5-10(9)14(16)17/h3-7H,1H2,2H3,(H,13,15)
InChIKeyROOOSAQNNNPKNL-UHFFFAOYSA-N
XLogP2.55
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-bromo-N-but-3-en-2-yl-5-chlorobenzamide
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N-acetyl-5-chloro-2-nitrobenzamide
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5-chloro-2-nitro-N-[(2R)-4-phenylbutan-2-yl]benzamide
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5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
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5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
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5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
CID 106349358
5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide
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CID 43386973

Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-5-chloro-2-nitrobenzamide?
The IUPAC name of N-but-3-en-2-yl-5-chloro-2-nitrobenzamide (CID 115692165) is N-but-3-en-2-yl-5-chloro-2-nitrobenzamide.
What is the SMILES notation for N-but-3-en-2-yl-5-chloro-2-nitrobenzamide?
The canonical SMILES for N-but-3-en-2-yl-5-chloro-2-nitrobenzamide is C=CC(C)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-but-3-en-2-yl-5-chloro-2-nitrobenzamide?
The InChIKey is ROOOSAQNNNPKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-3-7(2)13-11(15)9-6-8(12)4-5-10(9)14(16)17/h3-7H,1H2,2H3,(H,13,15).
What are the key properties of N-but-3-en-2-yl-5-chloro-2-nitrobenzamide?
N-but-3-en-2-yl-5-chloro-2-nitrobenzamide has a molecular weight of 254.67 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-5-chloro-2-nitrobenzamide is sourced from PubChem (CID 115692165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).