benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate

C12H13ClN2O2 — CID 146259484

IUPACbenzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate
SMILESC/C(=C\N=C(\N)Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13ClN2O2/c1-9(7-15-12(13)14)11(16)17-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,14,15)/b9-7+
InChIKeyOOACNAJNWVLJLV-VQHVLOKHSA-N
MW252.70 g/mol
LogP2.19
Rot. Bonds4

About benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate

benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate (PubChem CID 146259484) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate
PubChem CID146259484
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Namebenzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate
SMILESC/C(=C\N=C(\N)Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13ClN2O2/c1-9(7-15-12(13)14)11(16)17-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,14,15)/b9-7+
InChIKeyOOACNAJNWVLJLV-VQHVLOKHSA-N
XLogP2.19
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
benzyl 3-ethoxy-2-methylprop-2-enoate
CID 70625989
benzyl acetate;carbamic acid
CID 159542161
benzyl 2-chloro-2-oxoacetate
CID 11019858
benzyl acetate
CID 8785
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 166766307
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
benzyl 2-methyloct-2-enoate
CID 154247203
benzyl 2-methylhenicos-2-enoate
CID 174383758
benzyl 2-chloro-2-hydroxyiminoacetate
CID 6823766
4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid
CID 72683342

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate?
The IUPAC name of benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate (CID 146259484) is benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate.
What is the SMILES notation for benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate?
The canonical SMILES for benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate is C/C(=C\N=C(\N)Cl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate?
The InChIKey is OOACNAJNWVLJLV-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-9(7-15-12(13)14)11(16)17-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,14,15)/b9-7+.
What are the key properties of benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate?
benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate has a molecular weight of 252.70 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-[[amino(chloro)methylidene]amino]-2-methylprop-2-enoate is sourced from PubChem (CID 146259484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).