methyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate

C14H18N2O5 — CID 2885835

IUPACmethyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate
SMILESCCCC(C)NC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-4-5-9(2)15-13(17)10-6-11(14(18)21-3)8-12(7-10)16(19)20/h6-9H,4-5H2,1-3H3,(H,15,17)
InChIKeyMORNFVRCBGZSAH-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.30
Rot. Bonds6

About methyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate

methyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate (PubChem CID 2885835) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate
PubChem CID2885835
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate
SMILESCCCC(C)NC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-4-5-9(2)15-13(17)10-6-11(14(18)21-3)8-12(7-10)16(19)20/h6-9H,4-5H2,1-3H3,(H,15,17)
InChIKeyMORNFVRCBGZSAH-UHFFFAOYSA-N
XLogP2.30
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate?
The IUPAC name of methyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate (CID 2885835) is methyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate is CCCC(C)NC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate?
The InChIKey is MORNFVRCBGZSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-4-5-9(2)15-13(17)10-6-11(14(18)21-3)8-12(7-10)16(19)20/h6-9H,4-5H2,1-3H3,(H,15,17).
What are the key properties of methyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate?
methyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate has a molecular weight of 294.31 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-(pentan-2-ylcarbamoyl)benzoate is sourced from PubChem (CID 2885835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).