[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine

C12H13N3O3S — CID 60888826

IUPAC[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine
SMILESCc1nc(COc2ccc([N+](=O)[O-])cc2CN)cs1
InChIInChI=1S/C12H13N3O3S/c1-8-14-10(7-19-8)6-18-12-3-2-11(15(16)17)4-9(12)5-13/h2-4,7H,5-6,13H2,1H3
InChIKeyDSOOFAKLVHHBOQ-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.40
Rot. Bonds5

About [2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine

[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine (PubChem CID 60888826) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine
PubChem CID60888826
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine
SMILESCc1nc(COc2ccc([N+](=O)[O-])cc2CN)cs1
InChIInChI=1S/C12H13N3O3S/c1-8-14-10(7-19-8)6-18-12-3-2-11(15(16)17)4-9(12)5-13/h2-4,7H,5-6,13H2,1H3
InChIKeyDSOOFAKLVHHBOQ-UHFFFAOYSA-N
XLogP2.40
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[5-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 60877933
[5-nitro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 61487358
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
[5-nitro-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 61487346
[2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrophenyl]methanamine
CID 102880371
[2-[(2,6-dichlorophenyl)methoxy]-5-nitrophenyl]methanamine
CID 60889382
2-[5-chloro-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 54931526
(5-nitro-2-prop-2-enoxyphenyl)methanamine
CID 60889967
[5-nitro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 61495645
[2-[(5-chloro-2-fluorophenyl)methoxy]-5-nitrophenyl]methanamine
CID 103046384
1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61282617
[5-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-nitrophenyl]methanol
CID 43311708

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine?
The IUPAC name of [2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine (CID 60888826) is [2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine.
What is the SMILES notation for [2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine?
The canonical SMILES for [2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine is Cc1nc(COc2ccc([N+](=O)[O-])cc2CN)cs1.
What is the InChIKey of [2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine?
The InChIKey is DSOOFAKLVHHBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-8-14-10(7-19-8)6-18-12-3-2-11(15(16)17)4-9(12)5-13/h2-4,7H,5-6,13H2,1H3.
What are the key properties of [2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine?
[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine has a molecular weight of 279.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-nitrophenyl]methanamine is sourced from PubChem (CID 60888826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).