aniline;dichloro (Z)-but-2-enedioate

C10H9Cl2NO4 — CID 174895369

IUPACaniline;dichloro (Z)-but-2-enedioate
SMILESNc1ccccc1.O=C(/C=C\C(=O)OCl)OCl
InChIInChI=1S/C6H7N.C4H2Cl2O4/c7-6-4-2-1-3-5-6;5-9-3(7)1-2-4(8)10-6/h1-5H,7H2;1-2H/b;2-1-
InChIKeyRTMGNTSXUPACDY-BTJKTKAUSA-N
MW278.09 g/mol
LogP2.21
Rot. Bonds2

About aniline;dichloro (Z)-but-2-enedioate

aniline;dichloro (Z)-but-2-enedioate (PubChem CID 174895369) has the molecular formula C10H9Cl2NO4 and a molecular weight of 278.09 g/mol. Its IUPAC name is aniline;dichloro (Z)-but-2-enedioate.

Molecular Properties

Compound Nameaniline;dichloro (Z)-but-2-enedioate
PubChem CID174895369
Molecular FormulaC10H9Cl2NO4
Molecular Weight278.09 g/mol
Exact Mass276.99
IUPAC Nameaniline;dichloro (Z)-but-2-enedioate
SMILESNc1ccccc1.O=C(/C=C\C(=O)OCl)OCl
InChIInChI=1S/C6H7N.C4H2Cl2O4/c7-6-4-2-1-3-5-6;5-9-3(7)1-2-4(8)10-6/h1-5H,7H2;1-2H/b;2-1-
InChIKeyRTMGNTSXUPACDY-BTJKTKAUSA-N
XLogP2.21
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

aniline;but-2-enedioic acid
CID 160758978
sodium;aniline;carbonic acid;hydride
CID 175280477
aniline;formaldehyde;urea
CID 68656751
4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid
CID 154142672
aniline;methanol
CID 140536335
aniline;niobium
CID 161015220
aniline;mercury(2+)
CID 23616182
aniline;azane
CID 171780637
aniline;mercury
CID 54604260
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
2-aminoprop-2-enamide;aniline
CID 143815289
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285

Frequently Asked Questions

What is the IUPAC name of aniline;dichloro (Z)-but-2-enedioate?
The IUPAC name of aniline;dichloro (Z)-but-2-enedioate (CID 174895369) is aniline;dichloro (Z)-but-2-enedioate.
What is the SMILES notation for aniline;dichloro (Z)-but-2-enedioate?
The canonical SMILES for aniline;dichloro (Z)-but-2-enedioate is Nc1ccccc1.O=C(/C=C\C(=O)OCl)OCl.
What is the InChIKey of aniline;dichloro (Z)-but-2-enedioate?
The InChIKey is RTMGNTSXUPACDY-BTJKTKAUSA-N. The full InChI is InChI=1S/C6H7N.C4H2Cl2O4/c7-6-4-2-1-3-5-6;5-9-3(7)1-2-4(8)10-6/h1-5H,7H2;1-2H/b;2-1-.
What are the key properties of aniline;dichloro (Z)-but-2-enedioate?
aniline;dichloro (Z)-but-2-enedioate has a molecular weight of 278.09 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;dichloro (Z)-but-2-enedioate is sourced from PubChem (CID 174895369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).