1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid

C13H15N3O5 — CID 107810989

IUPAC1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid
SMILESCc1c(NC(=O)NC2(C(=O)O)CCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-8-9(4-2-5-10(8)16(20)21)14-12(19)15-13(11(17)18)6-3-7-13/h2,4-5H,3,6-7H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyPFOQNXHEZHGOQK-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.03
Rot. Bonds4

About 1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid

1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid (PubChem CID 107810989) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid
PubChem CID107810989
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid
SMILESCc1c(NC(=O)NC2(C(=O)O)CCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O5/c1-8-9(4-2-5-10(8)16(20)21)14-12(19)15-13(11(17)18)6-3-7-13/h2,4-5H,3,6-7H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyPFOQNXHEZHGOQK-UHFFFAOYSA-N
XLogP2.03
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810997
1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 81164856
N-(2-methyl-3-nitrophenyl)-1-phenylcyclopropane-1-carboxamide
CID 43025525
1-[[2-(2-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158336
(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810953
3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810995
2-[1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 39729008
(2-methyl-3-nitrophenyl)urea
CID 22416531
1-[(3-nitrophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 43341699
1-[(2-tert-butylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81156235
2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9395610

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid (CID 107810989) is 1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid is Cc1c(NC(=O)NC2(C(=O)O)CCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is PFOQNXHEZHGOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-8-9(4-2-5-10(8)16(20)21)14-12(19)15-13(11(17)18)6-3-7-13/h2,4-5H,3,6-7H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 107810989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).