amino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid

C13H12N4O5 — CID 174556870

IUPACamino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid
SMILESCc1cc([N+](=O)[O-])ccc1Oc1ccnc(N(N)C(=O)O)c1
InChIInChI=1S/C13H12N4O5/c1-8-6-9(17(20)21)2-3-11(8)22-10-4-5-15-12(7-10)16(14)13(18)19/h2-7H,14H2,1H3,(H,18,19)
InChIKeyIKQITPJSOJGALC-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.45
Rot. Bonds4

About amino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid

amino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid (PubChem CID 174556870) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is amino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Nameamino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid
PubChem CID174556870
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Nameamino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid
SMILESCc1cc([N+](=O)[O-])ccc1Oc1ccnc(N(N)C(=O)O)c1
InChIInChI=1S/C13H12N4O5/c1-8-6-9(17(20)21)2-3-11(8)22-10-4-5-15-12(7-10)16(14)13(18)19/h2-7H,14H2,1H3,(H,18,19)
InChIKeyIKQITPJSOJGALC-UHFFFAOYSA-N
XLogP2.45
TPSA131.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

N,N-dimethyl-5-(2-methyl-4-nitrophenoxy)pyridin-2-amine
CID 167459315
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
[4-(2-methyl-4-nitrophenoxy)phenyl]carbamic acid
CID 69143527
N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-N-methylcyclopropanecarboxamide
CID 90020028
[5-(2-methyl-4-nitrophenoxy)-2-pyridinyl]methanol
CID 69259295
3-methyl-5-(2-methyl-4-nitrophenoxy)phenol
CID 107680644
2-chloro-5-[4-(2-methyl-4-nitrophenoxy)phenoxy]pyridine
CID 155663614
amino-(3-methyl-4-pyridin-4-yloxyphenyl)-oxoazanium
CID 173128568
[3-methyl-4-(4-nitrophenoxy)phenyl]carbamic acid
CID 69145418
2-(2-methyl-4-nitrophenoxy)pyrimidine-4-carboximidamide
CID 107551225
[2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid
CID 90686642
3-methyl-4-(3-nitrophenoxy)benzonitrile
CID 54915744

Frequently Asked Questions

What is the IUPAC name of amino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid?
The IUPAC name of amino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid (CID 174556870) is amino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid.
What is the SMILES notation for amino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid?
The canonical SMILES for amino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid is Cc1cc([N+](=O)[O-])ccc1Oc1ccnc(N(N)C(=O)O)c1.
What is the InChIKey of amino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid?
The InChIKey is IKQITPJSOJGALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-8-6-9(17(20)21)2-3-11(8)22-10-4-5-15-12(7-10)16(14)13(18)19/h2-7H,14H2,1H3,(H,18,19).
What are the key properties of amino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid?
amino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid has a molecular weight of 304.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid is sourced from PubChem (CID 174556870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).