N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide

C11H14N2O5 — CID 113452647

IUPACN-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NC[C@H](C)O
InChIInChI=1S/C11H14N2O5/c1-7(14)6-12-11(15)9-4-3-8(13(16)17)5-10(9)18-2/h3-5,7,14H,6H2,1-2H3,(H,12,15)/t7-/m0/s1
InChIKeyOBCXULZRORKPAQ-ZETCQYMHSA-N
MW254.24 g/mol
LogP0.71
Rot. Bonds5

About N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide

N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide (PubChem CID 113452647) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
PubChem CID113452647
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC NameN-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NC[C@H](C)O
InChIInChI=1S/C11H14N2O5/c1-7(14)6-12-11(15)9-4-3-8(13(16)17)5-10(9)18-2/h3-5,7,14H,6H2,1-2H3,(H,12,15)/t7-/m0/s1
InChIKeyOBCXULZRORKPAQ-ZETCQYMHSA-N
XLogP0.71
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.71
H-Bond Donors ≤ 52
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

N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide
CID 107157781
N-(2-amino-3-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104783820
N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104784808
2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 104783302
N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
CID 104783551
N-(2-bromoprop-2-enyl)-2-methoxy-4-nitrobenzamide
CID 113465196
N,2-dimethoxy-4-nitrobenzamide
CID 44632214
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-4-nitrobenzamide
CID 104783674
5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 104783294
N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide
CID 104783659
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
N-(2-hydroxypentyl)-2-methoxy-5-nitrobenzamide
CID 115700529

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide?
The IUPAC name of N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide (CID 113452647) is N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide is COc1cc([N+](=O)[O-])ccc1C(=O)NC[C@H](C)O.
What is the InChIKey of N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide?
The InChIKey is OBCXULZRORKPAQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-7(14)6-12-11(15)9-4-3-8(13(16)17)5-10(9)18-2/h3-5,7,14H,6H2,1-2H3,(H,12,15)/t7-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide?
N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide has a molecular weight of 254.24 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide is sourced from PubChem (CID 113452647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).