(2-bromo-6-nitrophenyl)methyl-methylcarbamic acid

C9H9BrN2O4 — CID 18444468

IUPAC(2-bromo-6-nitrophenyl)methyl-methylcarbamic acid
SMILESCN(Cc1c(Br)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9BrN2O4/c1-11(9(13)14)5-6-7(10)3-2-4-8(6)12(15)16/h2-4H,5H2,1H3,(H,13,14)
InChIKeyXYSVLPYRVUUCGA-UHFFFAOYSA-N
MW289.08 g/mol
LogP2.47
Rot. Bonds3

About (2-bromo-6-nitrophenyl)methyl-methylcarbamic acid

(2-bromo-6-nitrophenyl)methyl-methylcarbamic acid (PubChem CID 18444468) has the molecular formula C9H9BrN2O4 and a molecular weight of 289.08 g/mol. Its IUPAC name is (2-bromo-6-nitrophenyl)methyl-methylcarbamic acid.

Molecular Properties

Compound Name(2-bromo-6-nitrophenyl)methyl-methylcarbamic acid
PubChem CID18444468
Molecular FormulaC9H9BrN2O4
Molecular Weight289.08 g/mol
Exact Mass287.97
IUPAC Name(2-bromo-6-nitrophenyl)methyl-methylcarbamic acid
SMILESCN(Cc1c(Br)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9BrN2O4/c1-11(9(13)14)5-6-7(10)3-2-4-8(6)12(15)16/h2-4H,5H2,1H3,(H,13,14)
InChIKeyXYSVLPYRVUUCGA-UHFFFAOYSA-N
XLogP2.47
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 52.47
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

1-(2-bromo-6-nitrophenyl)-N,N-dimethylmethanamine
CID 165469208
(2-bromo-6-nitrophenyl)methyl-trifluoroboranuide
CID 171374100
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
phenyl N-[(2-methoxy-6-nitrophenyl)methyl]-N-methylcarbamate
CID 137370231
2-(benzenesulfonylmethyl)-1-bromo-3-nitrobenzene
CID 13256982
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
1-bromo-2-nitrobenzene;ethane
CID 91072043
1-bromo-2-nitrobenzene
CID 158366116
4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid
CID 63747358
(3R)-3-(2-bromo-6-nitroanilino)butanoic acid
CID 121271764
2-ethyl-3-nitrophenol
CID 59302303
(1R)-1-(2-bromo-6-nitrophenyl)ethanol
CID 125183611

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-nitrophenyl)methyl-methylcarbamic acid?
The IUPAC name of (2-bromo-6-nitrophenyl)methyl-methylcarbamic acid (CID 18444468) is (2-bromo-6-nitrophenyl)methyl-methylcarbamic acid.
What is the SMILES notation for (2-bromo-6-nitrophenyl)methyl-methylcarbamic acid?
The canonical SMILES for (2-bromo-6-nitrophenyl)methyl-methylcarbamic acid is CN(Cc1c(Br)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2-bromo-6-nitrophenyl)methyl-methylcarbamic acid?
The InChIKey is XYSVLPYRVUUCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O4/c1-11(9(13)14)5-6-7(10)3-2-4-8(6)12(15)16/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of (2-bromo-6-nitrophenyl)methyl-methylcarbamic acid?
(2-bromo-6-nitrophenyl)methyl-methylcarbamic acid has a molecular weight of 289.08 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-nitrophenyl)methyl-methylcarbamic acid is sourced from PubChem (CID 18444468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).