1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol

C14H19BrN2O3 — CID 114338607

IUPAC1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
SMILESCC(O)CC1CCCN1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-10(18)7-12-3-2-6-16(12)9-11-4-5-13(17(19)20)8-14(11)15/h4-5,8,10,12,18H,2-3,6-7,9H2,1H3
InChIKeyBHOGJBLQZMQKDK-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.09
Rot. Bonds5

About 1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol

1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol (PubChem CID 114338607) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
PubChem CID114338607
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
SMILESCC(O)CC1CCCN1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-10(18)7-12-3-2-6-16(12)9-11-4-5-13(17(19)20)8-14(11)15/h4-5,8,10,12,18H,2-3,6-7,9H2,1H3
InChIKeyBHOGJBLQZMQKDK-UHFFFAOYSA-N
XLogP3.09
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.09
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

1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114382874
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370444
[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 66262013
N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025703
[(2R)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 124591735
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine
CID 82761275
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 111103059
1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114510984
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689074
methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate
CID 104775034

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol?
The IUPAC name of 1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol (CID 114338607) is 1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol is CC(O)CC1CCCN1Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol?
The InChIKey is BHOGJBLQZMQKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10(18)7-12-3-2-6-16(12)9-11-4-5-13(17(19)20)8-14(11)15/h4-5,8,10,12,18H,2-3,6-7,9H2,1H3.
What are the key properties of 1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol?
1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol has a molecular weight of 343.22 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 114338607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).