2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide

C10H11ClN2O5 — CID 65312867

IUPAC2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
SMILESO=C(NC(CO)CO)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H11ClN2O5/c11-9-3-7(13(17)18)1-2-8(9)10(16)12-6(4-14)5-15/h1-3,6,14-15H,4-5H2,(H,12,16)
InChIKeyZXCPKKODBFQFIH-UHFFFAOYSA-N
MW274.66 g/mol
LogP0.33
Rot. Bonds5

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

2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide (PubChem CID 65312867) has the molecular formula C10H11ClN2O5 and a molecular weight of 274.66 g/mol. Its IUPAC name is 2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
PubChem CID65312867
Molecular FormulaC10H11ClN2O5
Molecular Weight274.66 g/mol
Exact Mass274.04
IUPAC Name2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
SMILESO=C(NC(CO)CO)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H11ClN2O5/c11-9-3-7(13(17)18)1-2-8(9)10(16)12-6(4-14)5-15/h1-3,6,14-15H,4-5H2,(H,12,16)
InChIKeyZXCPKKODBFQFIH-UHFFFAOYSA-N
XLogP0.33
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-4-nitrobenzamide
CID 104783674
2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide
CID 113415401
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 107191756
2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658
2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide (CID 65312867) is 2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide is O=C(NC(CO)CO)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide?
The InChIKey is ZXCPKKODBFQFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O5/c11-9-3-7(13(17)18)1-2-8(9)10(16)12-6(4-14)5-15/h1-3,6,14-15H,4-5H2,(H,12,16).
What are the key properties of 2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide?
2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide has a molecular weight of 274.66 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 65312867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).