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

C13H16N2O4 — CID 29018854

IUPAC(E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid
SMILESCC(C)N(C)c1ccc([N+](=O)[O-])cc1/C=C/C(=O)O
InChIInChI=1S/C13H16N2O4/c1-9(2)14(3)12-6-5-11(15(18)19)8-10(12)4-7-13(16)17/h4-9H,1-3H3,(H,16,17)/b7-4+
InChIKeyRKVHCDPPWADKNP-QPJJXVBHSA-N
MW264.28 g/mol
LogP2.54
Rot. Bonds5

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

(E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid (PubChem CID 29018854) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid
PubChem CID29018854
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid
SMILESCC(C)N(C)c1ccc([N+](=O)[O-])cc1/C=C/C(=O)O
InChIInChI=1S/C13H16N2O4/c1-9(2)14(3)12-6-5-11(15(18)19)8-10(12)4-7-13(16)17/h4-9H,1-3H3,(H,16,17)/b7-4+
InChIKeyRKVHCDPPWADKNP-QPJJXVBHSA-N
XLogP2.54
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
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

(E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid
CID 43296135
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
CID 43273066
3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid
CID 170837534
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
CID 62637932
(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid
CID 68978009
(Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid
CID 92909546
(E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid
CID 60973467
N-methyl-5-nitro-N-propan-2-yl-2-propan-2-yloxyaniline
CID 59442751
(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
CID 92531331
(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid
CID 29058005
propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 15679580

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid (CID 29018854) is (E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid is CC(C)N(C)c1ccc([N+](=O)[O-])cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid?
The InChIKey is RKVHCDPPWADKNP-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9(2)14(3)12-6-5-11(15(18)19)8-10(12)4-7-13(16)17/h4-9H,1-3H3,(H,16,17)/b7-4+.
What are the key properties of (E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid?
(E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 29018854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).