1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea

C12H16N4O3 — CID 63297706

IUPAC1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea
SMILESCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C1CCNC1
InChIInChI=1S/C12H16N4O3/c1-15(11-6-7-13-8-11)12(17)14-9-2-4-10(5-3-9)16(18)19/h2-5,11,13H,6-8H2,1H3,(H,14,17)
InChIKeyQLESYLRPNJYYKQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.42
Rot. Bonds3

About 1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea

1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea (PubChem CID 63297706) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea.

Molecular Properties

Compound Name1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea
PubChem CID63297706
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea
SMILESCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C1CCNC1
InChIInChI=1S/C12H16N4O3/c1-15(11-6-7-13-8-11)12(17)14-9-2-4-10(5-3-9)16(18)19/h2-5,11,13H,6-8H2,1H3,(H,14,17)
InChIKeyQLESYLRPNJYYKQ-UHFFFAOYSA-N
XLogP1.42
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
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

3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea
CID 63297846
1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 43596808
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
3-(4-chlorophenyl)-1-methyl-1-piperidin-3-ylurea
CID 63643002
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685398
N-methyl-4-(4-nitroanilino)-N-piperidin-4-ylbutanamide;hydrochloride
CID 119443474
2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119551744
N-methyl-N-[(4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922933
4-acetamido-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119549858
4-(cyclopropanecarbonylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119554246
1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea
CID 107172674
N-(azetidin-3-yl)-N-methyl-4-nitrobenzamide
CID 66185464

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea?
The IUPAC name of 1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea (CID 63297706) is 1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea.
What is the SMILES notation for 1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea?
The canonical SMILES for 1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea is CN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C1CCNC1.
What is the InChIKey of 1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea?
The InChIKey is QLESYLRPNJYYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-15(11-6-7-13-8-11)12(17)14-9-2-4-10(5-3-9)16(18)19/h2-5,11,13H,6-8H2,1H3,(H,14,17).
What are the key properties of 1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea?
1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea has a molecular weight of 264.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea is sourced from PubChem (CID 63297706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).