ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate

C14H18N2O5 — CID 27539039

IUPACethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NCC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-4-21-14(18)11-5-10(6-12(7-11)16(19)20)13(17)15-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,15,17)
InChIKeyOJFVQPWTZQRZHI-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.16
Rot. Bonds6

About ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate

ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate (PubChem CID 27539039) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
PubChem CID27539039
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Nameethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NCC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-4-21-14(18)11-5-10(6-12(7-11)16(19)20)13(17)15-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,15,17)
InChIKeyOJFVQPWTZQRZHI-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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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Related Compounds

ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 43008403
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate
CID 9022612
ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate
CID 9367811
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
CID 112761901
ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949
ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate
CID 55778546

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate?
The IUPAC name of ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate (CID 27539039) is ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate?
The canonical SMILES for ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NCC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate?
The InChIKey is OJFVQPWTZQRZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-4-21-14(18)11-5-10(6-12(7-11)16(19)20)13(17)15-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,15,17).
What are the key properties of ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate?
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate has a molecular weight of 294.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate is sourced from PubChem (CID 27539039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).