aniline;but-2-enedioic acid

C10H11NO4 — CID 160758978

IUPACaniline;but-2-enedioic acid
SMILESNc1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C6H7N.C4H4O4/c7-6-4-2-1-3-5-6;5-3(6)1-2-4(7)8/h1-5H,7H2;1-2H,(H,5,6)(H,7,8)
InChIKeyRXUORJSZMBEMGC-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.98
Rot. Bonds2

About aniline;but-2-enedioic acid

aniline;but-2-enedioic acid (PubChem CID 160758978) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is aniline;but-2-enedioic acid.

Molecular Properties

Compound Nameaniline;but-2-enedioic acid
PubChem CID160758978
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Nameaniline;but-2-enedioic acid
SMILESNc1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C6H7N.C4H4O4/c7-6-4-2-1-3-5-6;5-3(6)1-2-4(7)8/h1-5H,7H2;1-2H,(H,5,6)(H,7,8)
InChIKeyRXUORJSZMBEMGC-UHFFFAOYSA-N
XLogP0.98
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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;dichloro (Z)-but-2-enedioate
CID 174895369
sodium;aniline;carbonic acid;hydride
CID 175280477
aniline;formaldehyde;urea
CID 68656751
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
aniline;methanol
CID 140536335
aniline;mercury
CID 54604260
aniline;azane
CID 171780637
aniline;mercury(2+)
CID 23616182
aniline;niobium
CID 161015220
2-aminoprop-2-enamide;aniline
CID 143815289
(E)-but-2-enedioic acid;N,N-diphenylaniline
CID 139301590
(Z)-but-2-enedioic acid;bis(diphenylphosphane)
CID 172683592

Frequently Asked Questions

What is the IUPAC name of aniline;but-2-enedioic acid?
The IUPAC name of aniline;but-2-enedioic acid (CID 160758978) is aniline;but-2-enedioic acid.
What is the SMILES notation for aniline;but-2-enedioic acid?
The canonical SMILES for aniline;but-2-enedioic acid is Nc1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of aniline;but-2-enedioic acid?
The InChIKey is RXUORJSZMBEMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C4H4O4/c7-6-4-2-1-3-5-6;5-3(6)1-2-4(7)8/h1-5H,7H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of aniline;but-2-enedioic acid?
aniline;but-2-enedioic acid has a molecular weight of 209.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;but-2-enedioic acid is sourced from PubChem (CID 160758978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).