ethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine

C16H19N3O3 — CID 90942332

IUPACethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine
SMILESCC.NCO/N=C(\c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O3.C2H6/c15-10-20-16-14(11-4-2-1-3-5-11)12-6-8-13(9-7-12)17(18)19;1-2/h1-9H,10,15H2;1-2H3/b16-14+;
InChIKeyOYLQFIBXXAQVKS-BACBYAOASA-N
MW301.35 g/mol
LogP3.31
Rot. Bonds5

About ethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine

ethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine (PubChem CID 90942332) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine.

Molecular Properties

Compound Nameethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine
PubChem CID90942332
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine
SMILESCC.NCO/N=C(\c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O3.C2H6/c15-10-20-16-14(11-4-2-1-3-5-11)12-6-8-13(9-7-12)17(18)19;1-2/h1-9H,10,15H2;1-2H3/b16-14+;
InChIKeyOYLQFIBXXAQVKS-BACBYAOASA-N
XLogP3.31
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
N-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]-phenylmethylidene]hydroxylamine
CID 71951323
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea
CID 3633484
(4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate
CID 160736734
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480

Frequently Asked Questions

What is the IUPAC name of ethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine?
The IUPAC name of ethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine (CID 90942332) is ethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine.
What is the SMILES notation for ethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine?
The canonical SMILES for ethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine is CC.NCO/N=C(\c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine?
The InChIKey is OYLQFIBXXAQVKS-BACBYAOASA-N. The full InChI is InChI=1S/C14H13N3O3.C2H6/c15-10-20-16-14(11-4-2-1-3-5-11)12-6-8-13(9-7-12)17(18)19;1-2/h1-9H,10,15H2;1-2H3/b16-14+;.
What are the key properties of ethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine?
ethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine has a molecular weight of 301.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(E)-[(4-nitrophenyl)-phenylmethylidene]amino]oxymethanamine is sourced from PubChem (CID 90942332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).