methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate

C17H18N2O6 — CID 57190616

IUPACmethyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate
SMILESCCOC(=O)N(c1ccc2cc([N+](=O)[O-])ccc2c1)C(C)C(=O)OC
InChIInChI=1S/C17H18N2O6/c1-4-25-17(21)18(11(2)16(20)24-3)14-7-5-13-10-15(19(22)23)8-6-12(13)9-14/h5-11H,4H2,1-3H3
InChIKeyJFMSSKHDFZXPMG-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.27
Rot. Bonds5

About methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate

methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate (PubChem CID 57190616) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate
PubChem CID57190616
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Namemethyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate
SMILESCCOC(=O)N(c1ccc2cc([N+](=O)[O-])ccc2c1)C(C)C(=O)OC
InChIInChI=1S/C17H18N2O6/c1-4-25-17(21)18(11(2)16(20)24-3)14-7-5-13-10-15(19(22)23)8-6-12(13)9-14/h5-11H,4H2,1-3H3
InChIKeyJFMSSKHDFZXPMG-UHFFFAOYSA-N
XLogP3.27
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
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'}

Analyze methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[ethoxycarbonyl-(8-nitronaphthalen-2-yl)amino]propanoate
CID 57087319
2-[(2,6-dimethylphenyl)-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-nitrophenolate
CID 7446689
ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate
CID 54411472
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate
CID 15415156
N-(2-methoxy-5-nitrophenyl)-N-methylpropanamide
CID 59167877
methyl 2-(4-nitro-N-propan-2-ylanilino)acetate
CID 62006673
ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
CID 62006090
2-O,3-O-diethyl 4-O-methyl 6-nitroquinoline-2,3,4-tricarboxylate
CID 164677009
1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate
CID 15441022
ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate
CID 135033411
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616

Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate?
The IUPAC name of methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate (CID 57190616) is methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate?
The canonical SMILES for methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate is CCOC(=O)N(c1ccc2cc([N+](=O)[O-])ccc2c1)C(C)C(=O)OC.
What is the InChIKey of methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate?
The InChIKey is JFMSSKHDFZXPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-4-25-17(21)18(11(2)16(20)24-3)14-7-5-13-10-15(19(22)23)8-6-12(13)9-14/h5-11H,4H2,1-3H3.
What are the key properties of methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate?
methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate has a molecular weight of 346.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[ethoxycarbonyl-(6-nitronaphthalen-2-yl)amino]propanoate is sourced from PubChem (CID 57190616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).