N-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine

C12H10N4O5 — CID 2837285

IUPACN-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine
SMILESCOc1cccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O5/c1-21-9-4-2-3-8(5-9)14-12-10(15(17)18)6-13-7-11(12)16(19)20/h2-7H,1H3,(H,13,14)
InChIKeyQNWITCFETJUORD-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.65
Rot. Bonds5

About N-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine

N-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine (PubChem CID 2837285) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine
PubChem CID2837285
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC NameN-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine
SMILESCOc1cccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])c1
InChIInChI=1S/C12H10N4O5/c1-21-9-4-2-3-8(5-9)14-12-10(15(17)18)6-13-7-11(12)16(19)20/h2-7H,1H3,(H,13,14)
InChIKeyQNWITCFETJUORD-UHFFFAOYSA-N
XLogP2.65
TPSA120.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-Nitro-5-(pyridin-3-yloxy)aniline
CID 4084981
N-(4-methoxyphenyl)-3-nitropyridin-4-amine
CID 2944858
5-Nitro-2-phenoxypyridine
CID 3252371
N-(3-methoxyphenyl)-N'-3-pyridinylurea
CID 1297960
1-(2-Methoxy-4-nitrophenyl)-3-pyridin-3-ylurea
CID 2957723
1-(6-Methoxypyridin-3-yl)-3-(4-nitrophenyl)urea
CID 4547792
Quinoxaline, 7-methoxy-5-nitro-
CID 152746
3-Nitro-2-(3-nitrophenoxy)pyridine
CID 253655
N-(3-methoxyphenyl)-N'-4-pyridinylurea
CID 6465669
N-[3-(3-methoxyphenylamino)-4-pyridinyl]trifluoromethanesulfonamide
CID 44475841
N-(3-ethoxyphenyl)-5-nitropyridin-2-amine
CID 2849132
3-[(3,5-Dinitro-4-pyridinyl)amino]phenol
CID 2859749

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine?
The IUPAC name of N-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine (CID 2837285) is N-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine?
The canonical SMILES for N-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine is COc1cccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine?
The InChIKey is QNWITCFETJUORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c1-21-9-4-2-3-8(5-9)14-12-10(15(17)18)6-13-7-11(12)16(19)20/h2-7H,1H3,(H,13,14).
What are the key properties of N-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine?
N-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine has a molecular weight of 290.24 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3,5-dinitropyridin-4-amine is sourced from PubChem (CID 2837285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).