(E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid

C15H20N2O4 — CID 43296135

IUPAC(E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid
SMILESCCC(C)CN(C)c1ccc([N+](=O)[O-])cc1/C=C/C(=O)O
InChIInChI=1S/C15H20N2O4/c1-4-11(2)10-16(3)14-7-6-13(17(20)21)9-12(14)5-8-15(18)19/h5-9,11H,4,10H2,1-3H3,(H,18,19)/b8-5+
InChIKeyYNPRWSTZIUJRSK-VMPITWQZSA-N
MW292.34 g/mol
LogP3.17
Rot. Bonds7

About (E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid

(E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid (PubChem CID 43296135) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid
PubChem CID43296135
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid
SMILESCCC(C)CN(C)c1ccc([N+](=O)[O-])cc1/C=C/C(=O)O
InChIInChI=1S/C15H20N2O4/c1-4-11(2)10-16(3)14-7-6-13(17(20)21)9-12(14)5-8-15(18)19/h5-9,11H,4,10H2,1-3H3,(H,18,19)/b8-5+
InChIKeyYNPRWSTZIUJRSK-VMPITWQZSA-N
XLogP3.17
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid
CID 29018854
2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
CID 43273066
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid
CID 170837534
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
[2-[ethyl(2-methylbutyl)amino]-5-nitrophenyl]methanol
CID 79477661
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
(Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid
CID 92909546
methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate
CID 66092888
2-(N-ethyl-2-formyl-4-nitroanilino)propanamide
CID 123290841

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid (CID 43296135) is (E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid is CCC(C)CN(C)c1ccc([N+](=O)[O-])cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid?
The InChIKey is YNPRWSTZIUJRSK-VMPITWQZSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-4-11(2)10-16(3)14-7-6-13(17(20)21)9-12(14)5-8-15(18)19/h5-9,11H,4,10H2,1-3H3,(H,18,19)/b8-5+.
What are the key properties of (E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid?
(E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid has a molecular weight of 292.34 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 43296135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).