2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid

C12H13BrN2O4 — CID 43656320

IUPAC2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid
SMILESO=C(O)CN(CC1CC1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O4/c13-9-3-4-10(11(5-9)15(18)19)14(7-12(16)17)6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,16,17)
InChIKeyAPKPLYOISYIHOJ-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.66
Rot. Bonds6

About 2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid

2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid (PubChem CID 43656320) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid
PubChem CID43656320
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid
SMILESO=C(O)CN(CC1CC1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN2O4/c13-9-3-4-10(11(5-9)15(18)19)14(7-12(16)17)6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,16,17)
InChIKeyAPKPLYOISYIHOJ-UHFFFAOYSA-N
XLogP2.66
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid
CID 43656380
2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
CID 60839858
2-[cyclopropylmethyl-(3-nitro-4-pyridinyl)amino]acetic acid
CID 43656324
2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid
CID 66078529
2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid
CID 66066432
2-(4-bromo-N-butan-2-yl-2-nitroanilino)acetic acid
CID 55024985
[4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol
CID 75362784
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-(cyclopropylmethyl)amino]acetic acid
CID 104507417
3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid
CID 65341758
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061191
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid?
The IUPAC name of 2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid (CID 43656320) is 2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid.
What is the SMILES notation for 2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid?
The canonical SMILES for 2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid is O=C(O)CN(CC1CC1)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid?
The InChIKey is APKPLYOISYIHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c13-9-3-4-10(11(5-9)15(18)19)14(7-12(16)17)6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,16,17).
What are the key properties of 2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid?
2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid has a molecular weight of 329.15 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid is sourced from PubChem (CID 43656320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).