6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine

C12H11ClN4O3 — CID 2846942

IUPAC6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Cl)cc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11ClN4O3/c1-20-8-4-2-7(3-5-8)15-12-11(17(18)19)9(14)6-10(13)16-12/h2-6H,1H3,(H3,14,15,16)
InChIKeyLXGKISSGLWGKBR-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.98
Rot. Bonds4

About 6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine

6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine (PubChem CID 2846942) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine
PubChem CID2846942
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Cl)cc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11ClN4O3/c1-20-8-4-2-7(3-5-8)15-12-11(17(18)19)9(14)6-10(13)16-12/h2-6H,1H3,(H3,14,15,16)
InChIKeyLXGKISSGLWGKBR-UHFFFAOYSA-N
XLogP2.98
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine
CID 3133244
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
4-N-(4-methoxyphenyl)-2-morpholin-4-yl-5-nitropyrimidine-4,6-diamine
CID 3286273
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935
2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 4272021
4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 4312871
2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 3284100
7-chloro-N-(4-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836597
6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23487153
6-chloro-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 133054578
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537904

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine (CID 2846942) is 6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine is COc1ccc(Nc2nc(Cl)cc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine?
The InChIKey is LXGKISSGLWGKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-20-8-4-2-7(3-5-8)15-12-11(17(18)19)9(14)6-10(13)16-12/h2-6H,1H3,(H3,14,15,16).
What are the key properties of 6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine?
6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine has a molecular weight of 294.70 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine is sourced from PubChem (CID 2846942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).