(E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid

C12H14N2O5 — CID 131885877

IUPAC(E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NCCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c15-7-1-6-13-10-4-2-9(3-5-12(16)17)8-11(10)14(18)19/h2-5,8,13,15H,1,6-7H2,(H,16,17)/b5-3+
InChIKeyQMRIJCIYGCVXJG-HWKANZROSA-N
MW266.25 g/mol
LogP1.49
Rot. Bonds7

About (E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid

(E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid (PubChem CID 131885877) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid
PubChem CID131885877
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NCCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c15-7-1-6-13-10-4-2-9(3-5-12(16)17)8-11(10)14(18)19/h2-5,8,13,15H,1,6-7H2,(H,16,17)/b5-3+
InChIKeyQMRIJCIYGCVXJG-HWKANZROSA-N
XLogP1.49
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775
N-[4-[4-(3-hydroxypropylamino)-3-nitroanilino]sulfanylphenyl]acetamide
CID 143022218
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288
3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
CID 163261578
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate
CID 75415750
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 81114819
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid (CID 131885877) is (E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NCCCO)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid?
The InChIKey is QMRIJCIYGCVXJG-HWKANZROSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-7-1-6-13-10-4-2-9(3-5-12(16)17)8-11(10)14(18)19/h2-5,8,13,15H,1,6-7H2,(H,16,17)/b5-3+.
What are the key properties of (E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid?
(E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 131885877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).