methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate

C19H19N3O6 — CID 46412308

IUPACmethyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cccc(NC(=O)C(C)C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O6/c1-11(2)17(23)20-14-5-4-6-15(10-14)21-18(24)12-7-13(19(25)28-3)9-16(8-12)22(26)27/h4-11H,1-3H3,(H,20,23)(H,21,24)
InChIKeyVRYVQAOUNAAYHK-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.23
Rot. Bonds6

About methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate

methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate (PubChem CID 46412308) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
PubChem CID46412308
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Namemethyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cccc(NC(=O)C(C)C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O6/c1-11(2)17(23)20-14-5-4-6-15(10-14)21-18(24)12-7-13(19(25)28-3)9-16(8-12)22(26)27/h4-11H,1-3H3,(H,20,23)(H,21,24)
InChIKeyVRYVQAOUNAAYHK-UHFFFAOYSA-N
XLogP3.23
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
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

methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 743798
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
CID 42369712
N-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide
CID 21213315
methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 2590771
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate
CID 38082437
2-methyl-N-[3-[2-(4-nitrophenoxy)propanoylamino]phenyl]propanamide
CID 17189238
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037
dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 101208007

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate (CID 46412308) is methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2cccc(NC(=O)C(C)C)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is VRYVQAOUNAAYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-11(2)17(23)20-14-5-4-6-15(10-14)21-18(24)12-7-13(19(25)28-3)9-16(8-12)22(26)27/h4-11H,1-3H3,(H,20,23)(H,21,24).
What are the key properties of methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 385.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 46412308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).