1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid

C14H17N3O5 — CID 22503951

IUPAC1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H17N3O5/c18-12(19)14(8-2-1-3-9-14)16-13(20)15-10-4-6-11(7-5-10)17(21)22/h4-7H,1-3,8-9H2,(H,18,19)(H2,15,16,20)
InChIKeySBTOAICTUKBJFZ-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.50
Rot. Bonds4

About 1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid

1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 22503951) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID22503951
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H17N3O5/c18-12(19)14(8-2-1-3-9-14)16-13(20)15-10-4-6-11(7-5-10)17(21)22/h4-7H,1-3,8-9H2,(H,18,19)(H2,15,16,20)
InChIKeySBTOAICTUKBJFZ-UHFFFAOYSA-N
XLogP2.50
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.50
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

1-[(3-nitrophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 43341699
1-[(4-fluorophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 43163270
1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190823
1-[(4-carbamoylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61186362
1-[2-(4-nitroanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43402804
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120539039
1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61468561
[1-(4-nitroanilino)cyclohexyl]methanol
CID 62520982
1-[(2-chloro-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43427424
1-[(4-fluoro-3-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 62813931
[1-(4-nitroanilino)cyclopentyl]methanol
CID 59683301
1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 61197194

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 22503951) is 1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1ccc([N+](=O)[O-])cc1)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is SBTOAICTUKBJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c18-12(19)14(8-2-1-3-9-14)16-13(20)15-10-4-6-11(7-5-10)17(21)22/h4-7H,1-3,8-9H2,(H,18,19)(H2,15,16,20).
What are the key properties of 1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22503951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).