methyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate

C12H13BrN2O4 — CID 59313973

IUPACmethyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate
SMILESC=C(C)CN(C(=O)OC)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H13BrN2O4/c1-8(2)7-14(12(16)19-3)11-6-9(15(17)18)4-5-10(11)13/h4-6H,1,7H2,2-3H3
InChIKeyKOACCRODASGQIH-UHFFFAOYSA-N
MW329.15 g/mol
LogP3.51
Rot. Bonds4

About methyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate

methyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate (PubChem CID 59313973) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is methyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate.

Molecular Properties

Compound Namemethyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate
PubChem CID59313973
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Namemethyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate
SMILESC=C(C)CN(C(=O)OC)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H13BrN2O4/c1-8(2)7-14(12(16)19-3)11-6-9(15(17)18)4-5-10(11)13/h4-6H,1,7H2,2-3H3
InChIKeyKOACCRODASGQIH-UHFFFAOYSA-N
XLogP3.51
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline
CID 133439166
methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate
CID 62006510
N-[(2-bromo-4-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616781
2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate
CID 20848245
2-(dimethylamino)-N-(2-methoxy-5-nitrophenyl)-N-methylacetamide
CID 18980103
methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate
CID 67254563
2-hydroxy-N-methyl-N-(2-methylprop-2-enyl)-4-nitrobenzamide
CID 86798485
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35965277
4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 115968403
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate?
The IUPAC name of methyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate (CID 59313973) is methyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate.
What is the SMILES notation for methyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate?
The canonical SMILES for methyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate is C=C(C)CN(C(=O)OC)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of methyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate?
The InChIKey is KOACCRODASGQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c1-8(2)7-14(12(16)19-3)11-6-9(15(17)18)4-5-10(11)13/h4-6H,1,7H2,2-3H3.
What are the key properties of methyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate?
methyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate has a molecular weight of 329.15 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate is sourced from PubChem (CID 59313973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).