2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

C15H19BrN4O4 — CID 122061191

IUPAC2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2ncc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19BrN4O4/c16-10-3-13(20(23)24)15(17-6-10)18-11-4-12(5-11)19(8-14(21)22)7-9-1-2-9/h3,6,9,11-12H,1-2,4-5,7-8H2,(H,17,18)(H,21,22)
InChIKeyJYNUJHASJWQZNJ-UHFFFAOYSA-N
MW399.25 g/mol
LogP2.49
Rot. Bonds8

About 2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 122061191) has the molecular formula C15H19BrN4O4 and a molecular weight of 399.25 g/mol. Its IUPAC name is 2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID122061191
Molecular FormulaC15H19BrN4O4
Molecular Weight399.25 g/mol
Exact Mass398.06
IUPAC Name2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(Nc2ncc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19BrN4O4/c16-10-3-13(20(23)24)15(17-6-10)18-11-4-12(5-11)19(8-14(21)22)7-9-1-2-9/h3,6,9,11-12H,1-2,4-5,7-8H2,(H,17,18)(H,21,22)
InChIKeyJYNUJHASJWQZNJ-UHFFFAOYSA-N
XLogP2.49
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[3-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061305
2-[[3-[(5-bromo-3-chloro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061517
2-[cyclopropylmethyl-[3-[(5-nitro-2-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061569
2-[cyclopropylmethyl-[3-[(6-nitro-3-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061151
4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 61227666
2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061552
5-bromo-N-cycloheptyl-3-nitropyridin-2-amine
CID 61227669
4-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858
2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061359
2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061197
4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine
CID 79110639
2-[[3-[(3-chloro-5-cyano-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061417

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (CID 122061191) is 2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(Nc2ncc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is JYNUJHASJWQZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O4/c16-10-3-13(20(23)24)15(17-6-10)18-11-4-12(5-11)19(8-14(21)22)7-9-1-2-9/h3,6,9,11-12H,1-2,4-5,7-8H2,(H,17,18)(H,21,22).
What are the key properties of 2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 399.25 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 122061191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).