methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate

C12H16BrNO3 — CID 143299647

IUPACmethane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
SMILESC.CON/C(=C\c1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C11H12BrNO3.CH4/c1-15-11(14)10(13-16-2)7-8-4-3-5-9(12)6-8;/h3-7,13H,1-2H3;1H4/b10-7-;
InChIKeyPEPMAIXKFXETAY-VEZAGKLZSA-N
MW302.17 g/mol
LogP2.75
Rot. Bonds4

About methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate

methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate (PubChem CID 143299647) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate.

Molecular Properties

Compound Namemethane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
PubChem CID143299647
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Namemethane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
SMILESC.CON/C(=C\c1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C11H12BrNO3.CH4/c1-15-11(14)10(13-16-2)7-8-4-3-5-9(12)6-8;/h3-7,13H,1-2H3;1H4/b10-7-;
InChIKeyPEPMAIXKFXETAY-VEZAGKLZSA-N
XLogP2.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
CID 143299648
methyl 3-(3-hydroxyphenyl)-2-(methoxyamino)prop-2-enoate
CID 57111234
methyl (Z)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 59021843
methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate
CID 18401861
methyl (Z)-2-(bromomethyl)-3-(3-bromophenyl)prop-2-enoate
CID 11624149
3-(3-bromophenyl)-2-methoxyprop-2-enoic acid
CID 67763636
methyl 4-(3-bromophenyl)-2-oxobut-3-enoate
CID 70700454
[3-[3-methoxy-2-(methoxyamino)-3-oxoprop-1-enyl]phenyl] 3-chlorobenzoate
CID 57290628
(E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate
CID 2259000
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 69328577
(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 870519

Frequently Asked Questions

What is the IUPAC name of methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate?
The IUPAC name of methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate (CID 143299647) is methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate.
What is the SMILES notation for methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate?
The canonical SMILES for methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate is C.CON/C(=C\c1cccc(Br)c1)C(=O)OC.
What is the InChIKey of methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate?
The InChIKey is PEPMAIXKFXETAY-VEZAGKLZSA-N. The full InChI is InChI=1S/C11H12BrNO3.CH4/c1-15-11(14)10(13-16-2)7-8-4-3-5-9(12)6-8;/h3-7,13H,1-2H3;1H4/b10-7-;.
What are the key properties of methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate?
methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate has a molecular weight of 302.17 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate is sourced from PubChem (CID 143299647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).