4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide

C15H13ClN2O4 — CID 100803593

IUPAC4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide
SMILESC[C@@H](O)c1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H13ClN2O4/c1-9(19)10-3-2-4-12(7-10)17-15(20)11-5-6-13(16)14(8-11)18(21)22/h2-9,19H,1H3,(H,17,20)/t9-/m1/s1
InChIKeyYKVOBZYFQYKKQC-SECBINFHSA-N
MW320.73 g/mol
LogP3.55
Rot. Bonds4

About 4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide

4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide (PubChem CID 100803593) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is 4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide
PubChem CID100803593
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide
SMILESC[C@@H](O)c1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H13ClN2O4/c1-9(19)10-3-2-4-12(7-10)17-15(20)11-5-6-13(16)14(8-11)18(21)22/h2-9,19H,1H3,(H,17,20)/t9-/m1/s1
InChIKeyYKVOBZYFQYKKQC-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-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4099768
3-chloro-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide
CID 27209859
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
3-chloro-N-[3-(1-hydroxyethyl)phenyl]-4-methylbenzamide
CID 91676950
4-chloro-N-[3-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 60630033
4-chloro-N-[3-[(2-methylbenzoyl)amino]phenyl]-3-nitrobenzamide
CID 1365570
4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 26177953
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-hydroxy-N-[3-(1-methoxyethyl)phenyl]-3-nitrobenzamide
CID 102553914
N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide
CID 9138292
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
N-(4-chloro-3-nitrophenyl)-4-propan-2-yloxybenzamide
CID 3351520

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide (CID 100803593) is 4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide is C[C@@H](O)c1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide?
The InChIKey is YKVOBZYFQYKKQC-SECBINFHSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-9(19)10-3-2-4-12(7-10)17-15(20)11-5-6-13(16)14(8-11)18(21)22/h2-9,19H,1H3,(H,17,20)/t9-/m1/s1.
What are the key properties of 4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide?
4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-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 4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 100803593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).