[[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate

C14H12N4O4 — CID 2935904

IUPAC[[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate
SMILESNC(=NOC(=O)Cc1ccccc1[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C14H12N4O4/c15-14(11-5-3-7-16-9-11)17-22-13(19)8-10-4-1-2-6-12(10)18(20)21/h1-7,9H,8H2,(H2,15,17)
InChIKeyZNIFCGNLDPWOHO-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.40
Rot. Bonds5

About [[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate

[[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate (PubChem CID 2935904) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is [[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate
PubChem CID2935904
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name[[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate
SMILESNC(=NOC(=O)Cc1ccccc1[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C14H12N4O4/c15-14(11-5-3-7-16-9-11)17-22-13(19)8-10-4-1-2-6-12(10)18(20)21/h1-7,9H,8H2,(H2,15,17)
InChIKeyZNIFCGNLDPWOHO-UHFFFAOYSA-N
XLogP1.40
TPSA120.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-phenylpropanoate
CID 5348619
[[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate
CID 2944744
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 3821505
fluoro 2-(2-nitrophenyl)acetate
CID 174655979
methyl 2-(2-nitrophenyl)acetate
CID 520464
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate
CID 6378092
N-[3-[[2-(2-nitrophenyl)acetyl]amino]phenyl]pyridine-3-carboxamide
CID 39678604
8-(2-nitrophenoxy)octyl pyridine-3-carboxylate
CID 11624923
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
N'-methoxypyridine-3-carboximidamide
CID 82467799
[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate
CID 2877109

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate?
The IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate (CID 2935904) is [[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate is NC(=NOC(=O)Cc1ccccc1[N+](=O)[O-])c1cccnc1.
What is the InChIKey of [[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate?
The InChIKey is ZNIFCGNLDPWOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c15-14(11-5-3-7-16-9-11)17-22-13(19)8-10-4-1-2-6-12(10)18(20)21/h1-7,9H,8H2,(H2,15,17).
What are the key properties of [[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate?
[[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate has a molecular weight of 300.27 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-3-yl)methylidene]amino] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 2935904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).