2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide

C15H13ClN2O4 — CID 100803493

IUPAC2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide
SMILESC[C@@H](O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C15H13ClN2O4/c1-9(19)10-2-4-11(5-3-10)17-15(20)13-7-6-12(18(21)22)8-14(13)16/h2-9,19H,1H3,(H,17,20)/t9-/m1/s1
InChIKeyXXCRFRBEWWIWIP-SECBINFHSA-N
MW320.73 g/mol
LogP3.55
Rot. Bonds4

About 2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide

2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide (PubChem CID 100803493) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is 2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide
PubChem CID100803493
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide
SMILESC[C@@H](O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C15H13ClN2O4/c1-9(19)10-2-4-11(5-3-10)17-15(20)13-7-6-12(18(21)22)8-14(13)16/h2-9,19H,1H3,(H,17,20)/t9-/m1/s1
InChIKeyXXCRFRBEWWIWIP-SECBINFHSA-N
XLogP3.55
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.55
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

N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 46441304
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
N-(4-carbamoylphenyl)-2-chloro-4-nitrobenzamide
CID 819437
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
2-chloro-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 1350235
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide
CID 1306199
2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide
CID 55972675
2-chloro-N-[4-(1-hydroxyethyl)phenyl]benzamide
CID 43508377
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023
2-chloro-N-(3-fluoro-5-methylphenyl)-4-nitrobenzamide
CID 79044512

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide (CID 100803493) is 2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide is C[C@@H](O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide?
The InChIKey is XXCRFRBEWWIWIP-SECBINFHSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-9(19)10-2-4-11(5-3-10)17-15(20)13-7-6-12(18(21)22)8-14(13)16/h2-9,19H,1H3,(H,17,20)/t9-/m1/s1.
What are the key properties of 2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide?
2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide has a molecular weight of 320.73 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 100803493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).