2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid

C14H18N2O5 — CID 80743177

IUPAC2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid
SMILESC=CCN(CC(=O)O)c1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-4-5-15(9-14(17)18)11-6-12(16(19)20)8-13(7-11)21-10(2)3/h4,6-8,10H,1,5,9H2,2-3H3,(H,17,18)
InChIKeyHJLJRTZWKNSVOB-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.46
Rot. Bonds8

About 2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid

2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid (PubChem CID 80743177) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid
PubChem CID80743177
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid
SMILESC=CCN(CC(=O)O)c1cc(OC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-4-5-15(9-14(17)18)11-6-12(16(19)20)8-13(7-11)21-10(2)3/h4,6-8,10H,1,5,9H2,2-3H3,(H,17,18)
InChIKeyHJLJRTZWKNSVOB-UHFFFAOYSA-N
XLogP2.46
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-methyl-2-(N-methyl-3-nitro-5-propan-2-yloxyanilino)propanoic acid
CID 80743009
2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid
CID 112648632
2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid
CID 79263368
2-[(5-nitro-2-pyridinyl)-prop-2-enylamino]acetic acid
CID 79265032
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488
2-[(3-propan-2-yloxybenzoyl)-prop-2-enylamino]acetic acid
CID 79264054
2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83001917
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
CID 80743047
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine
CID 80743433
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid?
The IUPAC name of 2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid (CID 80743177) is 2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid.
What is the SMILES notation for 2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid?
The canonical SMILES for 2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid is C=CCN(CC(=O)O)c1cc(OC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid?
The InChIKey is HJLJRTZWKNSVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-4-5-15(9-14(17)18)11-6-12(16(19)20)8-13(7-11)21-10(2)3/h4,6-8,10H,1,5,9H2,2-3H3,(H,17,18).
What are the key properties of 2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid?
2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid has a molecular weight of 294.31 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-5-propan-2-yloxy-N-prop-2-enylanilino)acetic acid is sourced from PubChem (CID 80743177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).