methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid

C11H12N2O4 — CID 118140910

IUPACmethyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid
SMILESC=C(CN(C)C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O4/c1-8(7-12(2)11(14)15)9-3-5-10(6-4-9)13(16)17/h3-6H,1,7H2,2H3,(H,14,15)
InChIKeyIPGXFTNPZPZGJP-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.22
Rot. Bonds4

About methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid

methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid (PubChem CID 118140910) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid
PubChem CID118140910
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Namemethyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid
SMILESC=C(CN(C)C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O4/c1-8(7-12(2)11(14)15)9-3-5-10(6-4-9)13(16)17/h3-6H,1,7H2,2H3,(H,14,15)
InChIKeyIPGXFTNPZPZGJP-UHFFFAOYSA-N
XLogP2.22
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255
2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone
CID 63700749
1-(4-nitrophenyl)ethenethiol
CID 175251308
cesium;hydride;4-nitrobenzoic acid
CID 174438488
N-benzyl-N-[1-(4-nitrophenyl)ethenyl]acetamide
CID 176893369
2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 119346072
4-nitrobenzoic acid;trimethylsilane
CID 175438853
N-methyl-4-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 7780191
N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide
CID 106916511
N-methyl-4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475365
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
CID 122652855
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid?
The IUPAC name of methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid (CID 118140910) is methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid.
What is the SMILES notation for methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid?
The canonical SMILES for methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid is C=C(CN(C)C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid?
The InChIKey is IPGXFTNPZPZGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-8(7-12(2)11(14)15)9-3-5-10(6-4-9)13(16)17/h3-6H,1,7H2,2H3,(H,14,15).
What are the key properties of methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid?
methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid has a molecular weight of 236.23 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid is sourced from PubChem (CID 118140910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).