N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide

C12H15ClN2O5 — CID 171883486

IUPACN-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O5/c1-7(16)14-5-4-11(17)12(18)9-6-8(15(19)20)2-3-10(9)13/h2-3,6,11-12,17-18H,4-5H2,1H3,(H,14,16)
InChIKeyYKVSAZVABVLJEC-UHFFFAOYSA-N
MW302.71 g/mol
LogP1.17
Rot. Bonds6

About N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide

N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171883486) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171883486
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC NameN-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O5/c1-7(16)14-5-4-11(17)12(18)9-6-8(15(19)20)2-3-10(9)13/h2-3,6,11-12,17-18H,4-5H2,1H3,(H,14,16)
InChIKeyYKVSAZVABVLJEC-UHFFFAOYSA-N
XLogP1.17
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 51.17
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

2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
CID 171883966
1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874529
methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884011
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
N-[4-(2-chloro-5-formylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882953
N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883433
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883741
N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883085
tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885777
(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131292262
tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885483

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide (CID 171883486) is N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is YKVSAZVABVLJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-7(16)14-5-4-11(17)12(18)9-6-8(15(19)20)2-3-10(9)13/h2-3,6,11-12,17-18H,4-5H2,1H3,(H,14,16).
What are the key properties of N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 302.71 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171883486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).