methyl 3-(3-methoxy-5-nitroanilino)propanoate

C11H14N2O5 — CID 80724595

IUPACmethyl 3-(3-methoxy-5-nitroanilino)propanoate
SMILESCOC(=O)CCNc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5/c1-17-10-6-8(5-9(7-10)13(15)16)12-4-3-11(14)18-2/h5-7,12H,3-4H2,1-2H3
InChIKeyQRVMEIZRFCDODI-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.58
Rot. Bonds6

About methyl 3-(3-methoxy-5-nitroanilino)propanoate

methyl 3-(3-methoxy-5-nitroanilino)propanoate (PubChem CID 80724595) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is methyl 3-(3-methoxy-5-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-methoxy-5-nitroanilino)propanoate
PubChem CID80724595
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Namemethyl 3-(3-methoxy-5-nitroanilino)propanoate
SMILESCOC(=O)CCNc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5/c1-17-10-6-8(5-9(7-10)13(15)16)12-4-3-11(14)18-2/h5-7,12H,3-4H2,1-2H3
InChIKeyQRVMEIZRFCDODI-UHFFFAOYSA-N
XLogP1.58
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
methyl 3-(3,5-dimethoxyanilino)propanoate
CID 12903398
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592
2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
CID 80736437
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
2-(3-methoxy-5-nitroanilino)ethanesulfonamide
CID 80724085
3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80724268
ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate
CID 80733229
N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
CID 80533576
N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 80724901
1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
CID 80724443
2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
CID 115430168

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxy-5-nitroanilino)propanoate?
The IUPAC name of methyl 3-(3-methoxy-5-nitroanilino)propanoate (CID 80724595) is methyl 3-(3-methoxy-5-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-(3-methoxy-5-nitroanilino)propanoate?
The canonical SMILES for methyl 3-(3-methoxy-5-nitroanilino)propanoate is COC(=O)CCNc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-methoxy-5-nitroanilino)propanoate?
The InChIKey is QRVMEIZRFCDODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-17-10-6-8(5-9(7-10)13(15)16)12-4-3-11(14)18-2/h5-7,12H,3-4H2,1-2H3.
What are the key properties of methyl 3-(3-methoxy-5-nitroanilino)propanoate?
methyl 3-(3-methoxy-5-nitroanilino)propanoate has a molecular weight of 254.24 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxy-5-nitroanilino)propanoate is sourced from PubChem (CID 80724595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).