methyl N-[(2-nitrophenyl)methyl]carbamate

C9H10N2O4 — CID 10608500

IUPACmethyl N-[(2-nitrophenyl)methyl]carbamate
SMILESCOC(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-15-9(12)10-6-7-4-2-3-5-8(7)11(13)14/h2-5H,6H2,1H3,(H,10,12)
InChIKeyRRXLMNJGNWCPIN-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.45
Rot. Bonds3

About methyl N-[(2-nitrophenyl)methyl]carbamate

methyl N-[(2-nitrophenyl)methyl]carbamate (PubChem CID 10608500) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is methyl N-[(2-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2-nitrophenyl)methyl]carbamate
PubChem CID10608500
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Namemethyl N-[(2-nitrophenyl)methyl]carbamate
SMILESCOC(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-15-9(12)10-6-7-4-2-3-5-8(7)11(13)14/h2-5H,6H2,1H3,(H,10,12)
InChIKeyRRXLMNJGNWCPIN-UHFFFAOYSA-N
XLogP1.45
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.45
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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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-nitrophenyl)methyl]carbamate?
The IUPAC name of methyl N-[(2-nitrophenyl)methyl]carbamate (CID 10608500) is methyl N-[(2-nitrophenyl)methyl]carbamate.
What is the SMILES notation for methyl N-[(2-nitrophenyl)methyl]carbamate?
The canonical SMILES for methyl N-[(2-nitrophenyl)methyl]carbamate is COC(=O)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl N-[(2-nitrophenyl)methyl]carbamate?
The InChIKey is RRXLMNJGNWCPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-15-9(12)10-6-7-4-2-3-5-8(7)11(13)14/h2-5H,6H2,1H3,(H,10,12).
What are the key properties of methyl N-[(2-nitrophenyl)methyl]carbamate?
methyl N-[(2-nitrophenyl)methyl]carbamate has a molecular weight of 210.19 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 10608500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).