methyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate

C10H9ClN2O3 — CID 102198577

IUPACmethyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1N(Cl)N=O
InChIInChI=1S/C10H9ClN2O3/c1-16-10(14)7-6-8-4-2-3-5-9(8)13(11)12-15/h2-7H,1H3/b7-6+
InChIKeyMRHFYBKEVGYJJC-VOTSOKGWSA-N
MW240.65 g/mol
LogP2.51
Rot. Bonds4

About methyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate

methyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate (PubChem CID 102198577) has the molecular formula C10H9ClN2O3 and a molecular weight of 240.65 g/mol. Its IUPAC name is methyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate
PubChem CID102198577
Molecular FormulaC10H9ClN2O3
Molecular Weight240.65 g/mol
Exact Mass240.03
IUPAC Namemethyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1N(Cl)N=O
InChIInChI=1S/C10H9ClN2O3/c1-16-10(14)7-6-8-4-2-3-5-9(8)13(11)12-15/h2-7H,1H3/b7-6+
InChIKeyMRHFYBKEVGYJJC-VOTSOKGWSA-N
XLogP2.51
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[2-[bis(2-hydroxyethyl)amino]phenyl]prop-2-enoate
CID 5473930
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
CID 139622680
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl 3-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)prop-2-enoate
CID 87113568
methyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 85423919
methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate
CID 169366626
methyl 3-(2-carbamothioylphenyl)prop-2-enoate
CID 169478978
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate (CID 102198577) is methyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1N(Cl)N=O.
What is the InChIKey of methyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate?
The InChIKey is MRHFYBKEVGYJJC-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H9ClN2O3/c1-16-10(14)7-6-8-4-2-3-5-9(8)13(11)12-15/h2-7H,1H3/b7-6+.
What are the key properties of methyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate?
methyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate has a molecular weight of 240.65 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[chloro(nitroso)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 102198577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).