methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate

C14H18N2O7 — CID 171884011

IUPACmethyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(O)C(O)CCNC(C)=O
InChIInChI=1S/C14H18N2O7/c1-8(17)15-6-5-12(18)13(19)10-4-3-9(16(21)22)7-11(10)14(20)23-2/h3-4,7,12-13,18-19H,5-6H2,1-2H3,(H,15,17)
InChIKeyPRGNAHXJTZXMBV-UHFFFAOYSA-N
MW326.31 g/mol
LogP0.30
Rot. Bonds7

About methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate

methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate (PubChem CID 171884011) has the molecular formula C14H18N2O7 and a molecular weight of 326.31 g/mol. Its IUPAC name is methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
PubChem CID171884011
Molecular FormulaC14H18N2O7
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Namemethyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(O)C(O)CCNC(C)=O
InChIInChI=1S/C14H18N2O7/c1-8(17)15-6-5-12(18)13(19)10-4-3-9(16(21)22)7-11(10)14(20)23-2/h3-4,7,12-13,18-19H,5-6H2,1-2H3,(H,15,17)
InChIKeyPRGNAHXJTZXMBV-UHFFFAOYSA-N
XLogP0.30
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171882219
methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate
CID 170820838
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884010
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
methyl 2-(diacetyloxymethyl)-5-nitrobenzoate
CID 59655994
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid
CID 171889342
tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885483
N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883433
2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171883663

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate?
The IUPAC name of methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate (CID 171884011) is methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1C(O)C(O)CCNC(C)=O.
What is the InChIKey of methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate?
The InChIKey is PRGNAHXJTZXMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7/c1-8(17)15-6-5-12(18)13(19)10-4-3-9(16(21)22)7-11(10)14(20)23-2/h3-4,7,12-13,18-19H,5-6H2,1-2H3,(H,15,17).
What are the key properties of methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate?
methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate has a molecular weight of 326.31 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate is sourced from PubChem (CID 171884011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).