[1-(4-nitrophenyl)cyclobutyl]carbamic acid

C11H12N2O4 — CID 138543925

IUPAC[1-(4-nitrophenyl)cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc([N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C11H12N2O4/c14-10(15)12-11(6-1-7-11)8-2-4-9(5-3-8)13(16)17/h2-5,12H,1,6-7H2,(H,14,15)
InChIKeyZKBXFOXKVPPWTC-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.24
Rot. Bonds3

About [1-(4-nitrophenyl)cyclobutyl]carbamic acid

[1-(4-nitrophenyl)cyclobutyl]carbamic acid (PubChem CID 138543925) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is [1-(4-nitrophenyl)cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-(4-nitrophenyl)cyclobutyl]carbamic acid
PubChem CID138543925
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name[1-(4-nitrophenyl)cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc([N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C11H12N2O4/c14-10(15)12-11(6-1-7-11)8-2-4-9(5-3-8)13(16)17/h2-5,12H,1,6-7H2,(H,14,15)
InChIKeyZKBXFOXKVPPWTC-UHFFFAOYSA-N
XLogP2.24
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid
CID 69352323
2-(4-nitrophenyl)-N-(1-phenylcyclobutyl)acetamide
CID 51273047
N-[1-(4-fluorophenyl)cyclopentyl]-3-nitrobenzamide
CID 51126175
2-[1-(4-nitroanilino)cyclobutyl]acetic acid
CID 79845223
[1-[4-(2-bromo-2-phenylacetyl)phenyl]cyclobutyl]carbamic acid
CID 87096157
1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene
CID 59362303
ethyl hydrogen carbonate;1,1,2-trimethyl-2-(4-nitrophenyl)silinane
CID 174944961
(2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid
CID 87672796
1-amino-N-(4-nitrophenyl)cyclobutane-1-carboxamide
CID 81179172
1-[(4-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylic acid
CID 60728998
4-nitro-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 16601996
1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 22503951

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrophenyl)cyclobutyl]carbamic acid?
The IUPAC name of [1-(4-nitrophenyl)cyclobutyl]carbamic acid (CID 138543925) is [1-(4-nitrophenyl)cyclobutyl]carbamic acid.
What is the SMILES notation for [1-(4-nitrophenyl)cyclobutyl]carbamic acid?
The canonical SMILES for [1-(4-nitrophenyl)cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc([N+](=O)[O-])cc2)CCC1.
What is the InChIKey of [1-(4-nitrophenyl)cyclobutyl]carbamic acid?
The InChIKey is ZKBXFOXKVPPWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c14-10(15)12-11(6-1-7-11)8-2-4-9(5-3-8)13(16)17/h2-5,12H,1,6-7H2,(H,14,15).
What are the key properties of [1-(4-nitrophenyl)cyclobutyl]carbamic acid?
[1-(4-nitrophenyl)cyclobutyl]carbamic acid has a molecular weight of 236.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)cyclobutyl]carbamic acid is sourced from PubChem (CID 138543925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).