methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate

C14H18N2O7 — CID 171884010

IUPACmethyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CCNC(C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O7/c1-8(17)15-4-3-12(18)13(19)9-5-10(14(20)23-2)7-11(6-9)16(21)22/h5-7,12-13,18-19H,3-4H2,1-2H3,(H,15,17)
InChIKeyYERCIQAUTXPWSB-UHFFFAOYSA-N
MW326.31 g/mol
LogP0.30
Rot. Bonds7

About methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate

methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate (PubChem CID 171884010) has the molecular formula C14H18N2O7 and a molecular weight of 326.31 g/mol. Its IUPAC name is methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
PubChem CID171884010
Molecular FormulaC14H18N2O7
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Namemethyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CCNC(C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O7/c1-8(17)15-4-3-12(18)13(19)9-5-10(14(20)23-2)7-11(6-9)16(21)22/h5-7,12-13,18-19H,3-4H2,1-2H3,(H,15,17)
InChIKeyYERCIQAUTXPWSB-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

methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171873261
methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171894761
methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170828978
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
CID 171889386
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171883730
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate
CID 171865014
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate
CID 171867059
3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 170830962
methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884011
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486
N-[4-(3,5-dichlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882625

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate (CID 171884010) is methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate is COC(=O)c1cc(C(O)C(O)CCNC(C)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate?
The InChIKey is YERCIQAUTXPWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7/c1-8(17)15-4-3-12(18)13(19)9-5-10(14(20)23-2)7-11(6-9)16(21)22/h5-7,12-13,18-19H,3-4H2,1-2H3,(H,15,17).
What are the key properties of methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate?
methyl 3-(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 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate is sourced from PubChem (CID 171884010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).