[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate

C16H14ClNO3 — CID 135069268

IUPAC[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
SMILESCO/N=C(\C)c1ccccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C16H14ClNO3/c1-11(18-20-2)12-7-4-6-10-15(12)21-16(19)13-8-3-5-9-14(13)17/h3-10H,1-2H3/b18-11+
InChIKeyMRZHWJFXFGROAU-WOJGMQOQSA-N
MW303.75 g/mol
LogP3.93
Rot. Bonds4

About [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate

[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate (PubChem CID 135069268) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
PubChem CID135069268
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
SMILESCO/N=C(\C)c1ccccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C16H14ClNO3/c1-11(18-20-2)12-7-4-6-10-15(12)21-16(19)13-8-3-5-9-14(13)17/h3-10H,1-2H3/b18-11+
InChIKeyMRZHWJFXFGROAU-WOJGMQOQSA-N
XLogP3.93
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-N-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19660263
(2-methoxycarbonylphenyl) 2,4-dichlorobenzoate
CID 837741
(E)-1-(2-chloro-6-methoxyphenyl)-N-methoxyethanimine
CID 135075756
[4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate
CID 5314949
ethane;1-(2-hydroxyphenyl)ethanone;2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenol
CID 172964742
[5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate
CID 10481685
(2,3-dichlorophenyl) 2,3-dichlorobenzoate
CID 68641846
(Z)-1-(2-ethylphenyl)-N-methoxyethanimine
CID 59119889
(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
CID 71348420
2-chlorobenzenecarboperoxoic acid;hydrogen peroxide
CID 157104881
(Z)-1-(2-fluorophenyl)-N-methoxyethanimine
CID 18416418
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate (CID 135069268) is [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate is CO/N=C(\C)c1ccccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate?
The InChIKey is MRZHWJFXFGROAU-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-11(18-20-2)12-7-4-6-10-15(12)21-16(19)13-8-3-5-9-14(13)17/h3-10H,1-2H3/b18-11+.
What are the key properties of [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate?
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate has a molecular weight of 303.75 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 135069268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).