(E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine

C10H12BrN3O3 — CID 166021888

IUPAC(E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine
SMILESCOc1nc(/C=C/N(C)C)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H12BrN3O3/c1-13(2)5-4-8-9(14(15)16)6-7(11)10(12-8)17-3/h4-6H,1-3H3/b5-4+
InChIKeyORYKCJVWOHRMJH-SNAWJCMRSA-N
MW302.13 g/mol
LogP2.29
Rot. Bonds4

About (E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine

(E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine (PubChem CID 166021888) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is (E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine.

Molecular Properties

Compound Name(E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine
PubChem CID166021888
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Name(E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine
SMILESCOc1nc(/C=C/N(C)C)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H12BrN3O3/c1-13(2)5-4-8-9(14(15)16)6-7(11)10(12-8)17-3/h4-6H,1-3H3/b5-4+
InChIKeyORYKCJVWOHRMJH-SNAWJCMRSA-N
XLogP2.29
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-bromo-3,6-dimethoxy-5-nitropyridine
CID 172541269
(E)-2-[5-(difluoromethoxy)-3-nitro-2-pyridinyl]-N,N-dimethylethenamine
CID 162421572
2-(4-iodo-5-methoxy-2-nitrophenyl)-N,N-dimethylethenamine
CID 72526990
(E)-2-(4-iodo-5-methoxy-2-nitrophenyl)-N,N-dimethylethenamine
CID 59140662
5-bromo-3,6-dimethoxypyridine-2-carbaldehyde
CID 176871253
(E)-2-(2-bromo-3,4-dimethyl-6-nitrophenyl)-N,N-dimethylethenamine
CID 134325904
methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate
CID 86602115
sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate
CID 159865598
6-[(E)-2-(dimethylamino)ethenyl]-N-methyl-5-nitro-N-piperidin-4-ylpyridin-2-amine
CID 141345743
2-(5-bromo-2-nitro-3-pyridinyl)-N,N-dimethylethenamine
CID 141392740
(E)-2-(2,5-dichloro-4-nitrophenyl)-N,N-dimethylethenamine
CID 10563333
5-bromo-2-(4,5-dichloro-2-nitrophenoxy)-4-methoxypyrimidine
CID 107501354

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine?
The IUPAC name of (E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine (CID 166021888) is (E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine.
What is the SMILES notation for (E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine?
The canonical SMILES for (E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine is COc1nc(/C=C/N(C)C)c([N+](=O)[O-])cc1Br.
What is the InChIKey of (E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine?
The InChIKey is ORYKCJVWOHRMJH-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c1-13(2)5-4-8-9(14(15)16)6-7(11)10(12-8)17-3/h4-6H,1-3H3/b5-4+.
What are the key properties of (E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine?
(E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine has a molecular weight of 302.13 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-bromo-6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethenamine is sourced from PubChem (CID 166021888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).