(3-bromo-5-methoxy-2-nitrophenyl)methanamine

C8H9BrN2O3 — CID 171018977

IUPAC(3-bromo-5-methoxy-2-nitrophenyl)methanamine
SMILESCOc1cc(Br)c([N+](=O)[O-])c(CN)c1
InChIInChI=1S/C8H9BrN2O3/c1-14-6-2-5(4-10)8(11(12)13)7(9)3-6/h2-3H,4,10H2,1H3
InChIKeyYOMMBWDTCBWCNQ-UHFFFAOYSA-N
MW261.07 g/mol
LogP1.82
Rot. Bonds3

About (3-bromo-5-methoxy-2-nitrophenyl)methanamine

(3-bromo-5-methoxy-2-nitrophenyl)methanamine (PubChem CID 171018977) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is (3-bromo-5-methoxy-2-nitrophenyl)methanamine.

Molecular Properties

Compound Name(3-bromo-5-methoxy-2-nitrophenyl)methanamine
PubChem CID171018977
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name(3-bromo-5-methoxy-2-nitrophenyl)methanamine
SMILESCOc1cc(Br)c([N+](=O)[O-])c(CN)c1
InChIInChI=1S/C8H9BrN2O3/c1-14-6-2-5(4-10)8(11(12)13)7(9)3-6/h2-3H,4,10H2,1H3
InChIKeyYOMMBWDTCBWCNQ-UHFFFAOYSA-N
XLogP1.82
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 51.82
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 (3-bromo-5-methoxy-2-nitrophenyl)methanamine?
The IUPAC name of (3-bromo-5-methoxy-2-nitrophenyl)methanamine (CID 171018977) is (3-bromo-5-methoxy-2-nitrophenyl)methanamine.
What is the SMILES notation for (3-bromo-5-methoxy-2-nitrophenyl)methanamine?
The canonical SMILES for (3-bromo-5-methoxy-2-nitrophenyl)methanamine is COc1cc(Br)c([N+](=O)[O-])c(CN)c1.
What is the InChIKey of (3-bromo-5-methoxy-2-nitrophenyl)methanamine?
The InChIKey is YOMMBWDTCBWCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-14-6-2-5(4-10)8(11(12)13)7(9)3-6/h2-3H,4,10H2,1H3.
What are the key properties of (3-bromo-5-methoxy-2-nitrophenyl)methanamine?
(3-bromo-5-methoxy-2-nitrophenyl)methanamine has a molecular weight of 261.07 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methoxy-2-nitrophenyl)methanamine is sourced from PubChem (CID 171018977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).