CID 169205520

C14H19BN4O4 — CID 169205520

IUPAC—
SMILES[B]C1CN(C(=O)OC(C)(C)C)CCN1c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C14H19BN4O4/c1-14(2,3)23-13(20)17-6-7-18(11(15)9-17)10-4-5-12(16-8-10)19(21)22/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyPEWUXRGMQWHBFT-UHFFFAOYSA-N
MW318.14 g/mol
LogP1.54
Rot. Bonds2

About CID 169205520

CID 169205520 (PubChem CID 169205520) has the molecular formula C14H19BN4O4 and a molecular weight of 318.14 g/mol.

Molecular Properties

Compound NameCID 169205520
PubChem CID169205520
Molecular FormulaC14H19BN4O4
Molecular Weight318.14 g/mol
Exact Mass318.15
IUPAC Name—
SMILES[B]C1CN(C(=O)OC(C)(C)C)CCN1c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C14H19BN4O4/c1-14(2,3)23-13(20)17-6-7-18(11(15)9-17)10-4-5-12(16-8-10)19(21)22/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyPEWUXRGMQWHBFT-UHFFFAOYSA-N
XLogP1.54
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155613036
methoxy-[5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]-oxoazanium
CID 156735964
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 162681796
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 67355839
tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 170570163
tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate
CID 161410421
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 178116417

Frequently Asked Questions

What is the IUPAC name of CID 169205520?
The IUPAC name of CID 169205520 (CID 169205520) is not available.
What is the SMILES notation for CID 169205520?
The canonical SMILES for CID 169205520 is [B]C1CN(C(=O)OC(C)(C)C)CCN1c1ccc([N+](=O)[O-])nc1.
What is the InChIKey of CID 169205520?
The InChIKey is PEWUXRGMQWHBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN4O4/c1-14(2,3)23-13(20)17-6-7-18(11(15)9-17)10-4-5-12(16-8-10)19(21)22/h4-5,8,11H,6-7,9H2,1-3H3.
What are the key properties of CID 169205520?
CID 169205520 has a molecular weight of 318.14 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169205520 is sourced from PubChem (CID 169205520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).