(3-nitrophenyl) N,N-dimethylcarbamate

C9H10N2O4 — CID 23729

IUPAC(3-nitrophenyl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c1-10(2)9(12)15-8-5-3-4-7(6-8)11(13)14/h3-6H,1-2H3
InChIKeyABXVZVIOAYTALB-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.66
Rot. Bonds2

About (3-nitrophenyl) N,N-dimethylcarbamate

(3-nitrophenyl) N,N-dimethylcarbamate (PubChem CID 23729) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is (3-nitrophenyl) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(3-nitrophenyl) N,N-dimethylcarbamate
PubChem CID23729
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name(3-nitrophenyl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c1-10(2)9(12)15-8-5-3-4-7(6-8)11(13)14/h3-6H,1-2H3
InChIKeyABXVZVIOAYTALB-UHFFFAOYSA-N
XLogP1.66
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.66
H-Bond Donors ≤ 50
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

Neostigmine
CID 4456
Neostigmine Bromide
CID 8246
Neostigmine Methylsulfate
CID 5824
3-Nitroanisole
CID 11140
4-Nitrophenyl ethylcarbamate
CID 28603
Carbamic acid, N-methyl-, 4-nitrophenyl ester
CID 79892
Carbamic acid, N-methyl-, 3-nitrophenyl ester
CID 80215
3-Nitrophenetole
CID 69308
Carbamic acid, N,N-dimethyl-, 4-nitrophenyl ester
CID 81656
3-(Dimethylamino)phenyl N,N-dimethylcarbamate
CID 44957
3-Nitrophenyl acetate
CID 15207
2-Nitrophenyl N-methylcarbamate
CID 23840

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) N,N-dimethylcarbamate?
The IUPAC name of (3-nitrophenyl) N,N-dimethylcarbamate (CID 23729) is (3-nitrophenyl) N,N-dimethylcarbamate.
What is the SMILES notation for (3-nitrophenyl) N,N-dimethylcarbamate?
The canonical SMILES for (3-nitrophenyl) N,N-dimethylcarbamate is CN(C)C(=O)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl) N,N-dimethylcarbamate?
The InChIKey is ABXVZVIOAYTALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-10(2)9(12)15-8-5-3-4-7(6-8)11(13)14/h3-6H,1-2H3.
What are the key properties of (3-nitrophenyl) N,N-dimethylcarbamate?
(3-nitrophenyl) N,N-dimethylcarbamate has a molecular weight of 210.19 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) N,N-dimethylcarbamate is sourced from PubChem (CID 23729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).