3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide

C11H13ClN2O4 — CID 82781095

IUPAC3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
SMILESCCC(CO)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H13ClN2O4/c1-2-8(6-15)13-11(16)7-3-4-10(14(17)18)9(12)5-7/h3-5,8,15H,2,6H2,1H3,(H,13,16)
InChIKeyVPWCRKCWIMEFPT-UHFFFAOYSA-N
MW272.69 g/mol
LogP1.75
Rot. Bonds5

About 3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide

3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide (PubChem CID 82781095) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
PubChem CID82781095
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
SMILESCCC(CO)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H13ClN2O4/c1-2-8(6-15)13-11(16)7-3-4-10(14(17)18)9(12)5-7/h3-5,8,15H,2,6H2,1H3,(H,13,16)
InChIKeyVPWCRKCWIMEFPT-UHFFFAOYSA-N
XLogP1.75
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.75
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

3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 82780451
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296
ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate
CID 82781155
N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 113271149
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190
3-chloro-N-(2,3-dihydroxypropyl)-4-nitrobenzamide
CID 82780881
3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 82780779
2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid
CID 70432634
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide
CID 107856634
N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 65193829

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide (CID 82781095) is 3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide is CCC(CO)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide?
The InChIKey is VPWCRKCWIMEFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-2-8(6-15)13-11(16)7-3-4-10(14(17)18)9(12)5-7/h3-5,8,15H,2,6H2,1H3,(H,13,16).
What are the key properties of 3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide?
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide has a molecular weight of 272.69 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 82781095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).