(4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid

C11H12N2O5 — CID 67461546

IUPAC(4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid
SMILESCOc1ccc(CN(C=C[N+](=O)[O-])C(=O)O)cc1
InChIInChI=1S/C11H12N2O5/c1-18-10-4-2-9(3-5-10)8-12(11(14)15)6-7-13(16)17/h2-7H,8H2,1H3,(H,14,15)
InChIKeyVUSSSYXMNUEMPX-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.92
Rot. Bonds5

About (4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid

(4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid (PubChem CID 67461546) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid
PubChem CID67461546
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name(4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid
SMILESCOc1ccc(CN(C=C[N+](=O)[O-])C(=O)O)cc1
InChIInChI=1S/C11H12N2O5/c1-18-10-4-2-9(3-5-10)8-12(11(14)15)6-7-13(16)17/h2-7H,8H2,1H3,(H,14,15)
InChIKeyVUSSSYXMNUEMPX-UHFFFAOYSA-N
XLogP1.92
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
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

(4-methoxyphenyl)methanol;nitric acid
CID 71402449
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 174174199
methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate
CID 79896498
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
3-(4-methoxyphenyl)-2-nitropropanethioic S-acid
CID 87676467
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]prop-2-enoate
CID 101441426
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001
N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
CID 31240712
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247
1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine
CID 141481307
2-[(4-methoxyphenyl)methyl-propylamino]acetic acid
CID 55026148

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid?
The IUPAC name of (4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid (CID 67461546) is (4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid.
What is the SMILES notation for (4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid?
The canonical SMILES for (4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid is COc1ccc(CN(C=C[N+](=O)[O-])C(=O)O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid?
The InChIKey is VUSSSYXMNUEMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-18-10-4-2-9(3-5-10)8-12(11(14)15)6-7-13(16)17/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of (4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid?
(4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid has a molecular weight of 252.23 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl-(2-nitroethenyl)carbamic acid is sourced from PubChem (CID 67461546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).