methyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate

C14H18N2O5 — CID 60616139

IUPACmethyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H18N2O5/c1-10-9-11(16(19)20)6-7-12(10)14(18)15-8-4-3-5-13(17)21-2/h6-7,9H,3-5,8H2,1-2H3,(H,15,18)
InChIKeyCNIWKYWXKLNXSK-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.98
Rot. Bonds7

About methyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate

methyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate (PubChem CID 60616139) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate
PubChem CID60616139
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H18N2O5/c1-10-9-11(16(19)20)6-7-12(10)14(18)15-8-4-3-5-13(17)21-2/h6-7,9H,3-5,8H2,1-2H3,(H,15,18)
InChIKeyCNIWKYWXKLNXSK-UHFFFAOYSA-N
XLogP1.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate?
The IUPAC name of methyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate (CID 60616139) is methyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate.
What is the SMILES notation for methyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate?
The canonical SMILES for methyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate is COC(=O)CCCCNC(=O)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of methyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate?
The InChIKey is CNIWKYWXKLNXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-10-9-11(16(19)20)6-7-12(10)14(18)15-8-4-3-5-13(17)21-2/h6-7,9H,3-5,8H2,1-2H3,(H,15,18).
What are the key properties of methyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate?
methyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate has a molecular weight of 294.31 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-methyl-4-nitrobenzoyl)amino]pentanoate is sourced from PubChem (CID 60616139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).