1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea

C12H16N4O3 — CID 95400189

IUPAC1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N[C@@H]1CCCNC1
InChIInChI=1S/C12H16N4O3/c17-12(15-10-4-2-6-13-8-10)14-9-3-1-5-11(7-9)16(18)19/h1,3,5,7,10,13H,2,4,6,8H2,(H2,14,15,17)/t10-/m1/s1
InChIKeyHRAMMGVYHWYGSH-SNVBAGLBSA-N
MW264.28 g/mol
LogP1.47
Rot. Bonds3

About 1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea

1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea (PubChem CID 95400189) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea
PubChem CID95400189
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N[C@@H]1CCCNC1
InChIInChI=1S/C12H16N4O3/c17-12(15-10-4-2-6-13-8-10)14-9-3-1-5-11(7-9)16(18)19/h1,3,5,7,10,13H,2,4,6,8H2,(H2,14,15,17)/t10-/m1/s1
InChIKeyHRAMMGVYHWYGSH-SNVBAGLBSA-N
XLogP1.47
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.47
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)-3-piperidin-4-ylurea
CID 43167665
1-(3-nitrophenyl)-3-(2-piperidin-3-ylethyl)urea
CID 63628892
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685398
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea
CID 7462537
N-methyl-4-[(3-nitrophenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 60600666
1-[4-(4-fluorophenoxy)cyclohexyl]-3-(3-nitrophenyl)urea
CID 59168710
N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688
N-(3-nitrophenyl)-2-piperidin-4-ylacetamide
CID 119670753
1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea
CID 104972296
1-(3-chloro-4-methylphenyl)-3-piperidin-3-ylurea
CID 63321445
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea?
The IUPAC name of 1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea (CID 95400189) is 1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea is O=C(Nc1cccc([N+](=O)[O-])c1)N[C@@H]1CCCNC1.
What is the InChIKey of 1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea?
The InChIKey is HRAMMGVYHWYGSH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N4O3/c17-12(15-10-4-2-6-13-8-10)14-9-3-1-5-11(7-9)16(18)19/h1,3,5,7,10,13H,2,4,6,8H2,(H2,14,15,17)/t10-/m1/s1.
What are the key properties of 1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea?
1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea has a molecular weight of 264.28 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea is sourced from PubChem (CID 95400189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).