methyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate

C12H15N4O5- — CID 20844014

IUPACmethyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate
SMILESCOC(=O)N/N=C(\C)CC(=O)Nc1cccc(N([O-])O)c1
InChIInChI=1S/C12H15N4O5/c1-8(14-15-12(18)21-2)6-11(17)13-9-4-3-5-10(7-9)16(19)20/h3-5,7,19H,6H2,1-2H3,(H,13,17)(H,15,18)/q-1/b14-8+
InChIKeyZYJQVVVOSFVHQU-RIYZIHGNSA-N
MW295.28 g/mol
LogP1.44
Rot. Bonds5

About methyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate

methyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate (PubChem CID 20844014) has the molecular formula C12H15N4O5- and a molecular weight of 295.28 g/mol. Its IUPAC name is methyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate
PubChem CID20844014
Molecular FormulaC12H15N4O5-
Molecular Weight295.28 g/mol
Exact Mass295.10
IUPAC Namemethyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate
SMILESCOC(=O)N/N=C(\C)CC(=O)Nc1cccc(N([O-])O)c1
InChIInChI=1S/C12H15N4O5/c1-8(14-15-12(18)21-2)6-11(17)13-9-4-3-5-10(7-9)16(19)20/h3-5,7,19H,6H2,1-2H3,(H,13,17)(H,15,18)/q-1/b14-8+
InChIKeyZYJQVVVOSFVHQU-RIYZIHGNSA-N
XLogP1.44
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(2-methoxyacetyl)hydrazinylidene]-N-(3-nitrophenyl)butanamide
CID 6167457
2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 56760922
3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5371304
(3E)-3-(carbamoylhydrazinylidene)-N-phenylbutanamide
CID 15855253
N-[[4-(3-chloroanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide
CID 3129922
(1S,2R,3R,4S)-2-N,3-N-bis[3-[hydroxy(oxido)amino]phenyl]bicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide
CID 163152070
2-hydroxy-N-[(Z)-[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5371078
N-(2-hydroxyethyl)-N'-[[4-(3-methylanilino)-4-oxobutan-2-ylidene]amino]oxamide
CID 4672582
(3Z)-3-(carbamothioylhydrazinylidene)-N-phenylbutanamide
CID 5465204
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
(3E)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
CID 6322490
(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
CID 6294058

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate?
The IUPAC name of methyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate (CID 20844014) is methyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate.
What is the SMILES notation for methyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate?
The canonical SMILES for methyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate is COC(=O)N/N=C(\C)CC(=O)Nc1cccc(N([O-])O)c1.
What is the InChIKey of methyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate?
The InChIKey is ZYJQVVVOSFVHQU-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H15N4O5/c1-8(14-15-12(18)21-2)6-11(17)13-9-4-3-5-10(7-9)16(19)20/h3-5,7,19H,6H2,1-2H3,(H,13,17)(H,15,18)/q-1/b14-8+.
What are the key properties of methyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate?
methyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate has a molecular weight of 295.28 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[4-[3-[hydroxy(oxido)amino]anilino]-4-oxobutan-2-ylidene]amino]carbamate is sourced from PubChem (CID 20844014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).