2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide

C11H12Cl2N2O4 — CID 107191756

IUPAC2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
SMILESCC[C@H](CO)NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C11H12Cl2N2O4/c1-2-6(5-16)14-11(17)8-3-7(15(18)19)4-9(12)10(8)13/h3-4,6,16H,2,5H2,1H3,(H,14,17)/t6-/m1/s1
InChIKeyXGHSHPCLXDJVEZ-ZCFIWIBFSA-N
MW307.13 g/mol
LogP2.40
Rot. Bonds5

About 2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide

2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide (PubChem CID 107191756) has the molecular formula C11H12Cl2N2O4 and a molecular weight of 307.13 g/mol. Its IUPAC name is 2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
PubChem CID107191756
Molecular FormulaC11H12Cl2N2O4
Molecular Weight307.13 g/mol
Exact Mass306.02
IUPAC Name2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
SMILESCC[C@H](CO)NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C11H12Cl2N2O4/c1-2-6(5-16)14-11(17)8-3-7(15(18)19)4-9(12)10(8)13/h3-4,6,16H,2,5H2,1H3,(H,14,17)/t6-/m1/s1
InChIKeyXGHSHPCLXDJVEZ-ZCFIWIBFSA-N
XLogP2.40
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 52.40
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

2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
2,3-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzamide
CID 107189107
2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide
CID 3278341
2-chloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitropyridine-3-carboxamide
CID 114046633
2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 94056788
2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-3-methyl-5-nitrobenzamide
CID 103297678
(2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid
CID 107564256
2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide
CID 107200144
N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
CID 107189491
2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 65312867
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide
CID 107856634
2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 113351028

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide?
The IUPAC name of 2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide (CID 107191756) is 2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide?
The canonical SMILES for 2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide is CC[C@H](CO)NC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide?
The InChIKey is XGHSHPCLXDJVEZ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H12Cl2N2O4/c1-2-6(5-16)14-11(17)8-3-7(15(18)19)4-9(12)10(8)13/h3-4,6,16H,2,5H2,1H3,(H,14,17)/t6-/m1/s1.
What are the key properties of 2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide?
2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide has a molecular weight of 307.13 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 107191756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).