(E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid

C14H15ClN2O6 — CID 177311265

IUPAC(E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N/C(=C/c1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H15ClN2O6/c1-14(2,3)23-13(20)16-10(12(18)19)7-8-6-9(15)4-5-11(8)17(21)22/h4-7H,1-3H3,(H,16,20)(H,18,19)/b10-7+
InChIKeyXZBTVBWEURXJTG-JXMROGBWSA-N
MW342.74 g/mol
LogP3.20
Rot. Bonds4

About (E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid

(E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid (PubChem CID 177311265) has the molecular formula C14H15ClN2O6 and a molecular weight of 342.74 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
PubChem CID177311265
Molecular FormulaC14H15ClN2O6
Molecular Weight342.74 g/mol
Exact Mass342.06
IUPAC Name(E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N/C(=C/c1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H15ClN2O6/c1-14(2,3)23-13(20)16-10(12(18)19)7-8-6-9(15)4-5-11(8)17(21)22/h4-7H,1-3H3,(H,16,20)(H,18,19)/b10-7+
InChIKeyXZBTVBWEURXJTG-JXMROGBWSA-N
XLogP3.20
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
(Z)-3-(5-chloro-2-nitrophenyl)-2-(3-chlorophenyl)prop-2-enoic acid
CID 5372543
tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate
CID 142847428
tert-butyl N-[2-(5-chloro-2-nitroanilino)propyl]carbamate
CID 103388184
methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86758837
(E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol
CID 5363193
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829
1-(5-chloro-2-nitrophenyl)-N-methoxymethanimine
CID 141425579
(E)-3-(5-chloro-2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 10732055
3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine
CID 169473983

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid (CID 177311265) is (E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid is CC(C)(C)OC(=O)N/C(=C/c1cc(Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
The InChIKey is XZBTVBWEURXJTG-JXMROGBWSA-N. The full InChI is InChI=1S/C14H15ClN2O6/c1-14(2,3)23-13(20)16-10(12(18)19)7-8-6-9(15)4-5-11(8)17(21)22/h4-7H,1-3H3,(H,16,20)(H,18,19)/b10-7+.
What are the key properties of (E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
(E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid has a molecular weight of 342.74 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid is sourced from PubChem (CID 177311265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).