1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea

C13H17N3O3 — CID 91649765

IUPAC1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea
SMILESC=CCN(C)C(=O)NCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-3-9-15(2)13(17)14-8-7-11-5-4-6-12(10-11)16(18)19/h3-6,10H,1,7-9H2,2H3,(H,14,17)
InChIKeyFMMDYXRBJOTUBJ-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.96
Rot. Bonds6

About 1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea

1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea (PubChem CID 91649765) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea
PubChem CID91649765
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea
SMILESC=CCN(C)C(=O)NCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-3-9-15(2)13(17)14-8-7-11-5-4-6-12(10-11)16(18)19/h3-6,10H,1,7-9H2,2H3,(H,14,17)
InChIKeyFMMDYXRBJOTUBJ-UHFFFAOYSA-N
XLogP1.96
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[methyl-[2-(3-nitrophenyl)ethylcarbamoyl]amino]propanoic acid
CID 122008086
3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122018201
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
methyl 4-[2-(3-nitrophenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
CID 71534557
2-amino-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54871470
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128
4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
CID 62503684
2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423
2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol
CID 111423236
3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide
CID 119308763
3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide
CID 47234431

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea?
The IUPAC name of 1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea (CID 91649765) is 1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea.
What is the SMILES notation for 1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea?
The canonical SMILES for 1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea is C=CCN(C)C(=O)NCCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea?
The InChIKey is FMMDYXRBJOTUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-3-9-15(2)13(17)14-8-7-11-5-4-6-12(10-11)16(18)19/h3-6,10H,1,7-9H2,2H3,(H,14,17).
What are the key properties of 1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea?
1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea has a molecular weight of 263.30 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea is sourced from PubChem (CID 91649765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).