1-cyclohexyl-3-(2-nitroanilino)urea

C13H18N4O3 — CID 4137702

IUPAC1-cyclohexyl-3-(2-nitroanilino)urea
SMILESO=C(NNc1ccccc1[N+](=O)[O-])NC1CCCCC1
InChIInChI=1S/C13H18N4O3/c18-13(14-10-6-2-1-3-7-10)16-15-11-8-4-5-9-12(11)17(19)20/h4-5,8-10,15H,1-3,6-7H2,(H2,14,16,18)
InChIKeyMQHLNORRFJSWRK-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.55
Rot. Bonds4

About 1-cyclohexyl-3-(2-nitroanilino)urea

1-cyclohexyl-3-(2-nitroanilino)urea (PubChem CID 4137702) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2-nitroanilino)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(2-nitroanilino)urea
PubChem CID4137702
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-cyclohexyl-3-(2-nitroanilino)urea
SMILESO=C(NNc1ccccc1[N+](=O)[O-])NC1CCCCC1
InChIInChI=1S/C13H18N4O3/c18-13(14-10-6-2-1-3-7-10)16-15-11-8-4-5-9-12(11)17(19)20/h4-5,8-10,15H,1-3,6-7H2,(H2,14,16,18)
InChIKeyMQHLNORRFJSWRK-UHFFFAOYSA-N
XLogP2.55
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.55
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-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
CID 47009180
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
CID 47070677
1-[(1S,2S)-2-methylcyclohexyl]-3-(2-nitroanilino)thiourea
CID 8668645
2-(cyclopentylamino)-N-(2-nitrophenyl)acetamide
CID 54917838
1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
CID 8657125
N-cyclohexylcyclohexanamine;2-nitrophenol
CID 14647254
N'-(2-nitrophenyl)benzohydrazide
CID 3718054
1-cyclohexyl-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]urea
CID 6904289
2-chloro-N-cyclooctyl-3-nitrobenzamide
CID 115930862
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 7832955
N-[2-(cyclohexylcarbamoylamino)phenyl]acetamide
CID 113093681
1-cyclohexyl-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3440829

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2-nitroanilino)urea?
The IUPAC name of 1-cyclohexyl-3-(2-nitroanilino)urea (CID 4137702) is 1-cyclohexyl-3-(2-nitroanilino)urea.
What is the SMILES notation for 1-cyclohexyl-3-(2-nitroanilino)urea?
The canonical SMILES for 1-cyclohexyl-3-(2-nitroanilino)urea is O=C(NNc1ccccc1[N+](=O)[O-])NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(2-nitroanilino)urea?
The InChIKey is MQHLNORRFJSWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c18-13(14-10-6-2-1-3-7-10)16-15-11-8-4-5-9-12(11)17(19)20/h4-5,8-10,15H,1-3,6-7H2,(H2,14,16,18).
What are the key properties of 1-cyclohexyl-3-(2-nitroanilino)urea?
1-cyclohexyl-3-(2-nitroanilino)urea has a molecular weight of 278.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2-nitroanilino)urea is sourced from PubChem (CID 4137702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).