(E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid

C11H12N2O4 — CID 146314034

IUPAC(E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid
SMILESCCNc1cccc(/C=C/C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4/c1-2-12-9-5-3-4-8(6-7-10(14)15)11(9)13(16)17/h3-7,12H,2H2,1H3,(H,14,15)/b7-6+
InChIKeyPFNLBNVWFQDSAS-VOTSOKGWSA-N
MW236.23 g/mol
LogP2.12
Rot. Bonds5

About (E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid

(E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid (PubChem CID 146314034) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is (E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid
PubChem CID146314034
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name(E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid
SMILESCCNc1cccc(/C=C/C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4/c1-2-12-9-5-3-4-8(6-7-10(14)15)11(9)13(16)17/h3-7,12H,2H2,1H3,(H,14,15)/b7-6+
InChIKeyPFNLBNVWFQDSAS-VOTSOKGWSA-N
XLogP2.12
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-N-ethyl-2-nitroaniline
CID 147627108
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
(E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid
CID 131526527
(E)-3-(3-chloro-2-nitrophenyl)prop-2-enoic acid
CID 22023214
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid
CID 165352807
N,N-diethyl-3-(ethylamino)-2-nitrobenzamide
CID 115548208
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
CID 80842998
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
N-ethyl-2-nitro-3-phenylsulfanylaniline
CID 80886937
3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
CID 53401649

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid (CID 146314034) is (E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid is CCNc1cccc(/C=C/C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of (E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid?
The InChIKey is PFNLBNVWFQDSAS-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-12-9-5-3-4-8(6-7-10(14)15)11(9)13(16)17/h3-7,12H,2H2,1H3,(H,14,15)/b7-6+.
What are the key properties of (E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid?
(E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid has a molecular weight of 236.23 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 146314034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).